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Articles 31 - 60 of 115
Full-Text Articles in Chemistry
1,1,2,2,2,3,3,3-OctaCarbonyl-1,1,2,3-TetraKis(1,3,5-TriAza-7-PhosphatriCyclo[3.3.1.13,7]Decane-Κp)-Triangulo-Triosmium(0), David M. Marolf, Kristen L. Brehm, Vincent M. Lynch, Gregory Powell
1,1,2,2,2,3,3,3-OctaCarbonyl-1,1,2,3-TetraKis(1,3,5-TriAza-7-PhosphatriCyclo[3.3.1.13,7]Decane-Κp)-Triangulo-Triosmium(0), David M. Marolf, Kristen L. Brehm, Vincent M. Lynch, Gregory Powell
Chemistry and Biochemistry
The title compound, [Os3(C6H12N3P)4(CO)8], crystallizes in the orthorhombic space group Pbca with Z = 8. The molecule consists of a triangular triosmium(0) core surrounded by eight carbonyl ligands and four 1,3,5-triaza-7-phosphatri- cyclo[3.3.1.13,7]decane (or PTA) ligands. One Os atom is coordinated by two PTA ligands and two CO ligands, while the other two Os atoms are each bonded to a single PTA ligand and three CO ligands. There is a small disorder associated with the Os3 unit so that a minor orientation has an occupancy of 2.17 (4)%. The title compound represents the first structurally characterized triangular Os3 carbonyl cluster with …
(S)-2-[(4-FluoroPhenYl)Formamido]-3-PhenylPropanoic Acid, Kathleen Lee, Luke Turner, Cynthia Powell, Eric W. Reinheimer
(S)-2-[(4-FluoroPhenYl)Formamido]-3-PhenylPropanoic Acid, Kathleen Lee, Luke Turner, Cynthia Powell, Eric W. Reinheimer
Chemistry and Biochemistry
No abstract provided.
Crystal Structure Of N,N-DiisoPropyl-4-MethylBenzeneSulfonamide, Brock A. Stenfors, Richard J. Staples, Shannon Biros, Felix Ngassa
Crystal Structure Of N,N-DiisoPropyl-4-MethylBenzeneSulfonamide, Brock A. Stenfors, Richard J. Staples, Shannon Biros, Felix Ngassa
Open Access Publishing Support Funded Articles
The synthesis of the title compound, C13H21NO2S, is reported here along with its crystal structure. This compound crystallizes with two molecules in the asymmetric unit. The sulfonamide functional group of this structure features S=O bond lengths ranging from 1.433 (3) to 1.439 (3) Å, S—C bond lengths of 1.777 (3) and 1.773 (4) Å, and S—N bond lengths of 1.622 (3) and 1.624 (3) Å. When viewing the molecules down the S—N bond, the isopropyl groups are gauche to the aromatic ring. On each molecule, two methyl hydrogen atoms of one isopropyl group are engaged in intramolecular C—H⋯O hydrogen bonds …
Crystal Structure Of 4-Methyl-N-PropylBenzeneSulfonamide, Brock A. Stenfors, Rachel C. Collins, Jonah R.J. Duran, Shannon Biros, Felix Ngassa
Crystal Structure Of 4-Methyl-N-PropylBenzeneSulfonamide, Brock A. Stenfors, Rachel C. Collins, Jonah R.J. Duran, Shannon Biros, Felix Ngassa
Open Access Publishing Support Funded Articles
The crystal structure of the title sulfonamide, C10H15NO2S, comprises two molecules in the asymmetric unit. The S=O bond lengths of the sulfonamide functional group range from 1.428 (2) to 1.441 (2) Å, with S—C bond lengths of 1.766 (3) Å (for both molecules in the asymmetric unit), and S—N bond lengths of 1.618 (2) and 1.622 (3) Å, respectively. When both molecules are viewed down the N—S bond, the propyl group is gauche to the toluene moiety. In the crystal structure, molecules of the title compound are arranged in an intricate three-dimensional network that …
Structural Basis For The Hydrolytic Dehalogenation Of The Fungicide Chlorothalonil, Daniel S. Catlin, Xinhang Yang, Brian Bennett, Richard C. Holz, Dali Liu
Structural Basis For The Hydrolytic Dehalogenation Of The Fungicide Chlorothalonil, Daniel S. Catlin, Xinhang Yang, Brian Bennett, Richard C. Holz, Dali Liu
Chemistry: Faculty Publications and Other Works
Cleavage of aromatic carbon–chlorine bonds is critical for the degradation of toxic industrial compounds. Here, we solved the X-ray crystal structure of chlorothalonil dehalogenase (Chd) from Pseudomonas sp. CTN-3, with 15 of its N-terminal residues truncated (ChdT), using single-wavelength anomalous dispersion refined to 1.96 Å resolution. Chd has low sequence identity (<15%) compared with all other proteins whose structures are currently available, and to the best of our knowledge, we present the first structure of a Zn(II)-dependent aromatic dehalogenase that does not require a coenzyme. ChdT forms a “head-to-tail” homodimer, formed between two α-helices from each monomer, with three Zn(II)-binding sites, two of which occupy the active sites, whereas the third anchors a structural site at the homodimer interface. The catalytic Zn(II) ions are solvent-accessible via a large hydrophobic (8.5 × 17.8 Å) opening to bulk solvent and two hydrophilic branched channels. Each active-site Zn(II) ion resides in a distorted trigonal bipyramid geometry with His117, His257, Asp116, Asn216, and a water/hydroxide as ligands. A conserved His residue, His114, is hydrogen-bonded to the Zn(II)-bound water/hydroxide and likely functions as the general acid-base. We examined substrate binding by docking chlorothalonil (2,4,5,6-tetrachloroisophtalonitrile, TPN) into the hydrophobic channel and observed that the most energetically favorable pose includes a TPN orientation that coordinates to the active-site Zn(II) ions via a CN and that maximizes a π–π interaction with Trp227. On the basis of these results, along with previously reported kinetics data, we propose a refined catalytic mechanism for Chd-mediated TPN dehalogenation.
Copper And Ruthenium Pyridyltriazole Complexes And Their Reactivity Toward Carbon Dioxide And Water, Fatemeh Khamespanah
Copper And Ruthenium Pyridyltriazole Complexes And Their Reactivity Toward Carbon Dioxide And Water, Fatemeh Khamespanah
LSU Doctoral Dissertations
A variety of pyridyltriazole ligands are readily available via click type cycloaddition of alkynylpyridines and azides. We made functionalized tetradentate m-xylylenebis(pyridyltriazole) (m-xpt) ligands with NH2 and NMe2 electron-donating and NO2 electron-withdrawing substituents on the pyridine moieties. Complexation of these ligands with Cu(II) gives dimeric macrocycles with square pyramidal geometry at Cu centers. Previous work in our lab with the unsubstituted [Cu2(m-xpt)2(NO3)2]2+ complex showed reduction to Cu(I) by using ascorbate as reducing agent. Oxidation of the Cu(I) solution in air results in formation of …
5-Methyl-4-(5-Methyl-3-Oxo-2-Phenyl-2,3-DiHydro-1h-Pyrazol-4-Yl)-2-Phenyl-1h-Pyrazol-3(2h)-One, Gregory Powell, Brad Rix
5-Methyl-4-(5-Methyl-3-Oxo-2-Phenyl-2,3-DiHydro-1h-Pyrazol-4-Yl)-2-Phenyl-1h-Pyrazol-3(2h)-One, Gregory Powell, Brad Rix
Chemistry and Biochemistry
No abstract provided.
Synthesis And Spectroscopic Properties Of (N/O) Mono- Anddispirocyclotriphosphazene Derivatives With Benzyl Pendant Arms: Study Ofbiological Activity?, Özlem İşcan, Reşi̇t Cemaloğlu, Nuran Asmafi̇li̇z, Zeynel Kiliç, Leyla Açik, Peli̇n Özbeden, Tuncer Hökelek
Synthesis And Spectroscopic Properties Of (N/O) Mono- Anddispirocyclotriphosphazene Derivatives With Benzyl Pendant Arms: Study Ofbiological Activity?, Özlem İşcan, Reşi̇t Cemaloğlu, Nuran Asmafi̇li̇z, Zeynel Kiliç, Leyla Açik, Peli̇n Özbeden, Tuncer Hökelek
Turkish Journal of Chemistry
The Cl replacement reactions of hexachlorocyclotriphosphazene (trimer; N3 P3 Cl6) with sodium (N-benzyl)- aminopropanoxides (1 and 2) produced monospiro- (3 and 4), cis-, and trans-dispirocyclotriphosphazenes (13-16). The monospiro tetrakis-aminocyclotriphosphazenes (5-12) were obtained by the Cl substitutions of 3 and 4 with different secondary amines. The cis- (13 and 14) and trans-dispirophosphazenes (15 and 16) possessed 2 chiral P centers, and they were able to present meso and racemic forms, respectively. Moreover, the structures of compounds 5 and 14 were designated using X-ray data. The absolute configuration of compound 14 was found as SR in the solid state. Analytical and spectroscopic …
Synthesis, Characterization And Crystal Structures Of Platinum(Ii) Saccharinate Complexes With 1,5-Cyclooctadiene, Ceyda İçsel
Synthesis, Characterization And Crystal Structures Of Platinum(Ii) Saccharinate Complexes With 1,5-Cyclooctadiene, Ceyda İçsel
Turkish Journal of Chemistry
Two new platinum(II) complexes, namely [PtCl(sac)(COD)] (1) and [Pt(sac)$_{2}$(COD)] (2) (sac $=$ saccharinate and COD $=$ 1,5-cyclooctadiene), were synthesized and characterized by elemental analysis, IR, NMR, ESI-MS spectroscopic and thermal analysis (TG/DTA) methods. The platinum(II) complexes were prepared from the reaction of [PtCl$_{2}$(COD)] with Na(sac) • 2H$_{2}$O. The addition of the sac ligand resulted in the replacement of 1 and 2 chlorido ligands in [PtCl$_{2}$(COD)] to yield 1 and 2, respectively. The structures of the complexes were determined by single crystal X-ray diffraction and showed a distorted square planar coordination geometry around platinum(II). COD acted as a $\pi $-donor ligand, …
Bis(TetraPhenylArsonium) HexaFluoridoTechnetate(Iv) Dihydrate: Preparation, Structure And Spectroscopic Analysis, Samundeeswari Mariappan Balasekaran, Frederic Poineau
Bis(TetraPhenylArsonium) HexaFluoridoTechnetate(Iv) Dihydrate: Preparation, Structure And Spectroscopic Analysis, Samundeeswari Mariappan Balasekaran, Frederic Poineau
Chemistry and Biochemistry Faculty Research
Reports of quadrivalent transition-metal fluoride salts containing bulky organic cations are limited. In this context, we prepared the bis(tetraphenylarsonium) hexafluoridotechnetate(IV) dihydrate salt, (C24H20As)2[TcF6]·2H2O, by a cation metathesis reaction of (NH4)2[TcF6] in water. This is the first report of an arsonium salt of the hexafluoridotechnetate(IV) dianion. (AsPh4)2[TcF6]·2H2O crystallizes in the triclinic space group P[\overline{1}]. The [TcF6]2− anion adopts a slightly distorted octahedral geometry with an average Tc—F bond length of 1.933 Å. The cyclic voltammogram of (AsPh4)2[TcF6]·2H2O in CH3CN shows a one-electron reversible oxidation wave at 1.496 V.
Electrochemistry Of Illusive Barbosalite, Fe²⁺Fe³⁺ 2(Po₄)₂(Oh)₂: An Iron Phosphate Related To Lipscombite Structure, Prashanth Sandineni, Kartik Ghosh, Amitava Choudhury
Electrochemistry Of Illusive Barbosalite, Fe²⁺Fe³⁺ 2(Po₄)₂(Oh)₂: An Iron Phosphate Related To Lipscombite Structure, Prashanth Sandineni, Kartik Ghosh, Amitava Choudhury
Chemistry Faculty Research & Creative Works
Barbosalite, an iron hydroxy-phosphate belonging to the family of Lazulite has been synthesized using hydrothermal route and its electrochemical property is investigated for the first time with respect to Li-ion batteries. The structure, as determined from single-crystal X-ray diffraction data, built up of undulating layers of FeO6 octahedra, consisting of trimers and PO4 tetrahedral units. Magnetic susceptibility measurements show predominant overall anti-ferromagnetic interactions and room temperature 57Fe Mössbauer spectroscopic studies confirm the mixed 3+ and 2+ oxidation states of Fe in the compound. The compound is stable up to 400°C and undergo facile electrochemical lithium insertion. Galvanostatic charge-discharge …
Palladium(Ii) Complexes Of A Bridging Amine Bis(Phenolate) Ligand Featuring Κ² And Κ³ Coordination Modes, Brendan J. Graziano, Bradley M. Wile, Matthias Zeller
Palladium(Ii) Complexes Of A Bridging Amine Bis(Phenolate) Ligand Featuring Κ² And Κ³ Coordination Modes, Brendan J. Graziano, Bradley M. Wile, Matthias Zeller
Chemistry and Biochemistry Faculty Scholarship
Bidentate and tridentate coordination of a 2,4-di-tert-butyl-substituted bridging amine bis(phenolate) ligand to a palladium(II) center are observed within the same crystal structure, namely dichlorido({6,6′-[(ethane-1,2-diylbis(methylazanediyl)]bis(methylene)}bis(2,4-di-tert-butylphenol))palladium(II) chlorido(2,4-di-tert-butyl-6-{[(2-{[(3,5-di-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}ethyl)(methyl)amino]methyl}phenolato)palladium(II) methanol 1.685-solvate 0.315-hydrate, [PdCl2(C34H56N2O2)][PdCl(C34H55N2O2)]·1.685CH3OH·0.315H2O. Both complexes exhibit a square-planar geometry, with unbound phenol moieties participating in intermolecular hydrogen bonding with co-crystallized water and methanol. The presence of both κ2 and κ3 coordination modes arising from the same solution suggest a dynamic process …
An Unexpected Rhenium(Iv)–Rhenium(Vii) Salt: [Co(Nh3)6]3[Reviio4][Reivf6]46h2o, James Louis_Jean, Samudee Mariappan Balasekaran, Adelheid Hagenbach, Frederic Poineau
An Unexpected Rhenium(Iv)–Rhenium(Vii) Salt: [Co(Nh3)6]3[Reviio4][Reivf6]46h2o, James Louis_Jean, Samudee Mariappan Balasekaran, Adelheid Hagenbach, Frederic Poineau
Chemistry and Biochemistry Faculty Research
The title hydrated salt, tris[hexaamminecobalt(III)] tetraoxidorhenate(VII) tetrakis[hexafluoridorhenate(IV)] hexahydrate, arose unexpectedly due to possible contamination of the K2ReF6 starting material with KReO4. It consists of octahedral [Co(NH3)6] 3+ cation (Co1 site symmetry 1), tetrahedral [ReVIIO4] anions (Re site symmetry 1) and octahedral [ReIVF6] 2 anions (Re site symmetries 1and 3). The [ReF6] 2 octahedral anions (mean Re—F = 1.834 A˚ ), [Co(NH3)6] 3+ octahedral cations (mean Co—N = 1.962 A˚ ), and the [ReO4] tetrahedral anion (mean Re—O = 1.719 A˚ ) are slightly distorted. A network of N—HF hydrogen bonds consolidates the structure. The crystal studied was refined as a …
Crystal Structure Of Zymonic Acid And A Redetermination Of Its Precursor, Pyruvic Acid, Dominik Heger, Alexis J. Eugene, Sean R. Parkin, Marcelo I. Guzman
Crystal Structure Of Zymonic Acid And A Redetermination Of Its Precursor, Pyruvic Acid, Dominik Heger, Alexis J. Eugene, Sean R. Parkin, Marcelo I. Guzman
Chemistry Faculty Publications
The structure of zymonic acid (systematic name: 4-hydroxy-2-methyl-5-oxo-2,5-dihydrofuran-2-carboxylic acid), C6H6O5, which had previously eluded crystallographic determination, is presented here for the first time. It forms by intramolecular condensation of parapyruvic acid, which is the product of aldol condensation of pyruvic acid. A redetermination of the crystal structure of pyruvic acid (systematic name: 2-oxopropanoic acid), C3H4O3, at low temperature (90 K) and with increased precision, is also presented [for the previous structure, see: Harata et al. (1977). Acta Cryst. B33, 210–212]. In zymonic acid, the hydroxylactone ring …
Catalytic Mechanism For The Conversion Of Salicylate Into Catechol By The Flavin-Dependent Monooxygenase Salicylate Hydroxylase, Débora M. A. Costa, Stefanya V. Gómez, Simara S. De Araújo, Mozart S. Pereira, Rosemeire B. Alves, Denize C. Favaro, Alvan C. Hengge, Ronaldo A. P. Nagem, Tiago A. S. Brandão
Catalytic Mechanism For The Conversion Of Salicylate Into Catechol By The Flavin-Dependent Monooxygenase Salicylate Hydroxylase, Débora M. A. Costa, Stefanya V. Gómez, Simara S. De Araújo, Mozart S. Pereira, Rosemeire B. Alves, Denize C. Favaro, Alvan C. Hengge, Ronaldo A. P. Nagem, Tiago A. S. Brandão
Chemistry and Biochemistry Faculty Publications
Salicylate hydroxylase (NahG) is a flavin-dependent monooxygenase that catalyzes the decarboxylative hydroxylation of salicylate into catechol in the naphthalene degradation pathway in Pseudomonas putida G7. We explored the mechanism of action of this enzyme in detail using a combination of structural and biophysical methods. NahG shares many structural and mechanistic features with other versatile flavin-dependent monooxygenases, with potential biocatalytic applications. The crystal structure at 2.0 Å resolution for the apo form of NahG adds a new snapshot preceding the FAD binding in flavin-dependent monooxygenases. The kcat/Km for the salicylate reaction catalyzed by the holo form is …
Synthesis And Antimicrobial Activity Of 1-(Benzo[B]Thiophen-4-Yl)-4-(2-(Oxo, Hydroxyl, And Fluoro)-2-Phenylethyl)Piperazine And 1-(Benzo[D]Isothiazole-3-Yl)-4-(2-(Oxo, Hydroxy, And Fluoro)-2-Phenylethyl)Piperazine Derivatives, Vaibhav Mishra, Tejpal Singh Chundawat
Synthesis And Antimicrobial Activity Of 1-(Benzo[B]Thiophen-4-Yl)-4-(2-(Oxo, Hydroxyl, And Fluoro)-2-Phenylethyl)Piperazine And 1-(Benzo[D]Isothiazole-3-Yl)-4-(2-(Oxo, Hydroxy, And Fluoro)-2-Phenylethyl)Piperazine Derivatives, Vaibhav Mishra, Tejpal Singh Chundawat
Turkish Journal of Chemistry
Twenty-two compounds in a series of 1-(benzo[$b$]thiophen-4-yl)-4-(2-(oxo, hydroxy, and fluoro)-2-phenylethyl) piperazine and 1-(benzo[$d$]isothiazole-3-yl)-4-(2-(oxo, hydroxy, and fluoro)-2-phenylethyl)-piperazine derivatives were synthesized through nucleophilic substitution reaction of phenacyl bromides with hetero arylpiperazine, reduction, and then fluorination. Compound K2 showed potent activity against gram-negative bacterial stain P. aeruginosa with minimum inhibitory concentration (MIC) value of 12.5 μg/mL. This compound showed better inhibitory activity than the standard drug chloramphenicol. K4 against S. aureus, H2 against P. aeruginosa, and F4 against E. coli showed good inhibitory activity with MIC values of 62.5 μg/mL. Compounds K1, K2, K4, K8, F1, and F3 showed good inhibitory activity against …
(E)-6,6′-(Diazene-1,2-DiYl)Bis(1,10-Phenanthrolin-5-Ol) TriChloroMethane Disolvate: A Superconjugated Ligand, Muhib Ahmed, Michael Devereux, Vickie Mckee, Malachy Mccann, A. Denise Rooney
(E)-6,6′-(Diazene-1,2-DiYl)Bis(1,10-Phenanthrolin-5-Ol) TriChloroMethane Disolvate: A Superconjugated Ligand, Muhib Ahmed, Michael Devereux, Vickie Mckee, Malachy Mccann, A. Denise Rooney
Articles
Phenanthroline ligands are important metal-binding molecules which have been extensively researched for applications in both material science and medicinal chemistry. Azobenzene and its derivatives have received significant attention because of their ability to be reversibly switched between the E and Z forms and so could have applications in optical memory and logic devices or as molecular machines. Herein we report the formation and crystal structure of a highly unusual novel diazo-diphenanthroline compound, C24H14N6O2·2CHCl3.
Crystal Structure Of The 13-(E)-(2-Aminobenzylidene)-Parthenolide, Shobanbabu Bommagani, Narsihma R. Penthala, Sean Parkin, Peter A. Crooks
Crystal Structure Of The 13-(E)-(2-Aminobenzylidene)-Parthenolide, Shobanbabu Bommagani, Narsihma R. Penthala, Sean Parkin, Peter A. Crooks
Chemistry Faculty Publications
The title compound, C21H25NO3 [systematic name: (1aR,4E,7aS,8E,10aS,10bR)-8-(2-aminobenzylidene)-1a,5-dimethyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[2′,3′:9,10]cyclodeca[1,2-b]furan-9(1aH)-one], was synthesized by the reaction of parthenolide [systematic name (1aR,7aS,10aS,10bS,E)-1a,5-dimethyl-8-methylene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[2′,3′:9,10]cyclodeca[1,2-b]furan-9(1aH)-one] with 2-iodoaniline via Heck reaction conditions. The molecule is composed of fused ten-, five- (lactone), and three-membered (epoxide) rings. The lactone ring shows a flattened envelope-type conformation (r.m.s. deviation from planarity = 0.0477 Å), and bears a 2-aminobenzylidene substituent that is disordered over two conformations [occupancy …
Crystal Structure Of [Mu-1kappa^2c^1,C^4:2(1,2,3,4-Eta)-1,2,3,4-Tetraphenylbuta-1,3-Diene-1,4-Diyl]Bis(Tricarbonylosmium)(Os---Os), Gregory Powell, Cynthia Powell
Crystal Structure Of [Mu-1kappa^2c^1,C^4:2(1,2,3,4-Eta)-1,2,3,4-Tetraphenylbuta-1,3-Diene-1,4-Diyl]Bis(Tricarbonylosmium)(Os---Os), Gregory Powell, Cynthia Powell
Chemistry and Biochemistry
In the title complex C34H20O6Os2 or (mu-eta^4-C4Ph4}$)Os2(CO)6, one Os atom is part of a metallacyclopentadiene ring, while the second Os atom is pi-bonded to the organic portion of this ring. The distance of 2.7494(2)A between the two Os atoms is typical of an Os---Os single bond. Three carbonyl ligands are attached to each Os atom and these six carbonyls adopt an eclipsed conformation. There are no bridging or semibridging CO groups. Two carbonyl ligands and all four phenyl groups are disordered over two slightly different positions for which each atom in the minor components is displaced less than 1A from …
Crystal Structure Of A Homoleptic Zinc(Ii) Complex Based On Bis(3,5-DiisoPropylPyrazol-1-Yl)Acetate, Josiah G. Elsberg, Nicholas G. Spiropulos, Adam C. Colson, Eric C. Brown
Crystal Structure Of A Homoleptic Zinc(Ii) Complex Based On Bis(3,5-DiisoPropylPyrazol-1-Yl)Acetate, Josiah G. Elsberg, Nicholas G. Spiropulos, Adam C. Colson, Eric C. Brown
Chemistry and Biochemistry Faculty Publications and Presentations
Deprotonation of the methylene group in bis(3,5-diisopropylpyrazol-1-yl)methane with nBuLi and reaction with carbon dioxide yields lithium bis(3,5-diisopropylpyrazol-1-yl)acetate (1). Treatment of 1 with ZnCl2 results in the compound bis[bis(3,5-diisopropylpyrazol-1-yl)acetato]zinc(II), [Zn(C20H31N4O2)2] (2), whose structure has monoclinic (P21/c) symmetry. The ZnII ion resides on an inversion center and is coordinated by two bis(3,5-diisopropylpyrazol-1-yl)acetate (bdippza) ligands. Each ligand facially coordinates the zinc center via κ3N,N′,O coordination modes to form a distorted octahedral complex with four …
Bis(Triphenylphosphine) Iminium Tetrafluoroborate Chloroform Monosolvate, Rachana Manandhar, Nigam Rath, Myron Jones
Bis(Triphenylphosphine) Iminium Tetrafluoroborate Chloroform Monosolvate, Rachana Manandhar, Nigam Rath, Myron Jones
Chemistry & Biochemistry Faculty Works
In the title compound, C36H30NP2+·BF4−·CHCl3 or [PPN]BF4·CHCl3, where [PPN] = [(Ph3P)2N]+, two triphenylphosphine units are attached to a central N atom. The P—N—P bond angle is 137.69 (11)°. The two P—N bonds are nearly equivalent, with lengths of 1.5834 (18) and 1.5798 (17) Å. Both the BF4− anion and the chloroform solvent molecule are disordered over two positions, with occupancy ratios of 0.872 (3):0.128 (3) and 0.9628 (9):0.0372 (9), respectively. In the crystal, C—H⋯F and C—H⋯Cl hydrogen bonds link the [PPN]+ cations, the BF4− anions, and the chloroform solvent molecules into an array which extends along the b-axis direction.
Iron(Ii) Complexes Of DiMethylTriAzaCycloPhane, Wei-Tsung Less, Matthias Zeller, David Upp, Yuliya Politanska, Doug Steinman, Talal Al-Assil, Daniel P. Becker Ph.D.
Iron(Ii) Complexes Of DiMethylTriAzaCycloPhane, Wei-Tsung Less, Matthias Zeller, David Upp, Yuliya Politanska, Doug Steinman, Talal Al-Assil, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN7 …
Crystal Structure Of (2-{[(8-AminonaPhthalen-1-Yl)Imino]MethYl}-4,6-Di-Tert-ButylPhenolato-Κ3n,N′,O)BromidoNickel(Ii), Patrick O’Brien, Matthias Zeller, Wei-Tsung Less
Crystal Structure Of (2-{[(8-AminonaPhthalen-1-Yl)Imino]MethYl}-4,6-Di-Tert-ButylPhenolato-Κ3n,N′,O)BromidoNickel(Ii), Patrick O’Brien, Matthias Zeller, Wei-Tsung Less
Chemistry: Faculty Publications and Other Works
The title compound, [NiBr(C25H29N2O)], contains an NiII atom with a slightly distorted square-planar coordination environment defined by one O and two N atoms from the 2-{[(8-aminonaphthalen-1-yl)imino]methyl}-4,6-di-tert-butylphenolate ligand and a bromide anion. The Ni—O and Ni—N bond lengths are slightly longer than those observed in the phenyl backbone counterpart, which can be attributed to the larger steric hindrance of the naphthyl group in the structure of the title compound. The molecule as a whole is substantially distorted, with both the planar naphthalene-1,8-diamine and imino–methyl– phenolate substitutents rotated against the NiN2OBr plane by 38.92 (7) and 37.22 (8), respectively, giving the molecule …
DicarbonYl{[(E,E)-(2,3,4,5-Η)-6-MethOxy-6-Oxo-2,4-HexaDienYl]TriPhenylPhosphoNium}(TriPhenylPhosphane-ΚP)Iron(1+) HexaFluoridoPhosphate, Yuzhi Ma, Sergey V. Lindeman, William A. Donaldson
DicarbonYl{[(E,E)-(2,3,4,5-Η)-6-MethOxy-6-Oxo-2,4-HexaDienYl]TriPhenylPhosphoNium}(TriPhenylPhosphane-ΚP)Iron(1+) HexaFluoridoPhosphate, Yuzhi Ma, Sergey V. Lindeman, William A. Donaldson
Chemistry Faculty Research and Publications
In the title compound, [Fe(C25H24O2P)(C18H15P)(CO)2]PF6, the Fe atom adopts a square-based pyramidal coordination geometry with the carbonyl groups and the two C=C bonds of the diene defining the basal sites and the phosphane ligand the apical position. The diene ligand has an E,E geometry, with the phosphonium fragment pointed away from the Fe atom. The crystal structure displays C—H⋯F and C—H⋯O hydrogen bonding. The PF6− anion is rotationally disordered over four orientations.
Ensemble-Based Modeling And Rigidity Decomposition Of Allosteric Interaction Networks And Communication Pathways In Cyclin-Dependent Kinases: Differentiating Kinase Clients Of The Hsp90-Cdc37 Chaperone, Gabrielle Stetz, Amanda Tse, Gennady M. Verkhivker
Ensemble-Based Modeling And Rigidity Decomposition Of Allosteric Interaction Networks And Communication Pathways In Cyclin-Dependent Kinases: Differentiating Kinase Clients Of The Hsp90-Cdc37 Chaperone, Gabrielle Stetz, Amanda Tse, Gennady M. Verkhivker
Mathematics, Physics, and Computer Science Faculty Articles and Research
The overarching goal of delineating molecular principles underlying differentiation of protein kinase clients and chaperone-based modulation of kinase activity is fundamental to understanding activity of many oncogenic kinases that require chaperoning of Hsp70 and Hsp90 systems to attain a functionally competent active form. Despite structural similarities and common activation mechanisms shared by cyclin-dependent kinase (CDK) proteins, members of this family can exhibit vastly different chaperone preferences. The molecular determinants underlying chaperone dependencies of protein kinases are not fully understood as structurally similar kinases may often elicit distinct regulatory responses to the chaperone. The regulatory divergences observed for members of CDK …
Copper(Ii)- And Gold(Iii)-Mediated Cyclization Of A Thiourea To A Substituted 2-Aminobenzothiazole, Zachary W. Schroeder, L. K. Hiscock, Louise N. Dawe
Copper(Ii)- And Gold(Iii)-Mediated Cyclization Of A Thiourea To A Substituted 2-Aminobenzothiazole, Zachary W. Schroeder, L. K. Hiscock, Louise N. Dawe
Chemistry Faculty Publications
Benzothiazole derivatives are a class of privileged molecules due to their biological activity and pharmaceutical applications. One route to these molecules is via intramolecular cyclization of thioureas to form substituted 2-aminobenzothiazoles, but this often requires harsh conditions or employs expensive metal catalysts. Herein, the copper(II)- and gold(III)-mediated cyclizations of thioureas to substituted 2-aminobenzothiazoles are reported. The single-crystal X-ray structures of the thiourea N-(3-methoxyphenyl)-N'- (pyridin-2-yl)thiourea, C13H13N3OS, and the intermediate metal complexes aquabis[5-methoxy-N-(pyridin-2-yl-κN)-1,3-benzothiazol-2-amine-κN3]copper(II) dinitrate, [Cu(C13H11N3OS)2(H2O)](NO3) …
Aquachlorido(2-{[6-(Dimethylamino)Pyrimidin-4- Yl]Sulfanyl}Pyrimidine-4,6-Diamine)Copper(Ii) Chloride Hydrate, Tristen E. Moyaert, Christina Paul, Weibin Chan, Amy A. Sarjeant, Louise N. Dawe
Aquachlorido(2-{[6-(Dimethylamino)Pyrimidin-4- Yl]Sulfanyl}Pyrimidine-4,6-Diamine)Copper(Ii) Chloride Hydrate, Tristen E. Moyaert, Christina Paul, Weibin Chan, Amy A. Sarjeant, Louise N. Dawe
Chemistry Faculty Publications
A copper(II) complex of the non-symmetric bidentate ligand 2-{[6-(dimethylamino)pyrimidin-4-yl]sulfanyl}pyrimidine-4,6-diamine (L1) is reported. The single-crystal X-ray structure of aqua[aqua/chlorido(0.49/0.51)](2-{[6-(dimethylamino)pyrimidin-4-yl]sulfanyl}pyrimidine-4,6-diamine)copper(II) 0.49-chloride 1.51-hydrate, [CuCl1.51(C10H13N7S)(H2O)1.49]Cl0.49·1.51H2O or [(L1)Cl1.51(H2O)1.49Cu]0.49Cl·1.51H2O, exhibits distorted square-pyramidal geometry around the metal centre, with disorder in the axial position, occupied by chloride or water. The six-membered metal–chelate ring is in a boat conformation, and short intermolecular S- - -S interactions are observed. In addition to its capacity for bidentate metal coordination, the ligand has …
Crystal Structure Of 4,4′-Bis[3-(Piperidin-1-Yl)Prop-1-Yn-1-Yl]-1,1′-BiphenYl, Anqi Walbaum, E. Kim Fifer, Sean R. Parkin, Peter A. Crooks
Crystal Structure Of 4,4′-Bis[3-(Piperidin-1-Yl)Prop-1-Yn-1-Yl]-1,1′-BiphenYl, Anqi Walbaum, E. Kim Fifer, Sean R. Parkin, Peter A. Crooks
Chemistry Faculty Publications
The title compound, C28H32N2, (I), is one of a second generation of compounds designed and synthesized based on a very potent and selective α9α10 nicotinic acetylcholine receptor antagonist ZZ161C {1,1′-[[1,1′-biphenyl]-4,4′-diylbis(prop-2-yne-3,1-diyl)]bis(3,4-dimethylpyridin-1-ium) bromide}, which has shown analgesic effects in a chemotherapy-induced neuropathy animal model. Compound (I) was synthesized by the reaction of 4,4′-bis(3-bromoprop-1-yn-1-yl)-1,1′-biphenyl with piperidine at room temperature in acetonitrile. The single-crystal used for X-ray analysis was obtained by dissolving (I) in a mixture of dichloromethane and methanol, followed by slow evaporation of the solvent. In the crystal of (I), the biphenyl moiety has a twisted …
Crystal Structure Of {N-[(6-Bromopyridin-2-Yl)- (Phenyl)Methylidene]-2,6-Dimethylaniline-Κ²N,N'}- Dichloridozinc Dichloromethane Hemisolvate, Bradley M. Wile
Crystal Structure Of {N-[(6-Bromopyridin-2-Yl)- (Phenyl)Methylidene]-2,6-Dimethylaniline-Κ²N,N'}- Dichloridozinc Dichloromethane Hemisolvate, Bradley M. Wile
Chemistry and Biochemistry Faculty Scholarship
The solvated title compound, [ZnCl2(C20H17BrN2)]·0.5CH2Cl2, comprises a bidentate iminopyridine ligand and two Cl atoms bound to a zinc2+ cation in a distorted tetrahedral arrangement. The chelate bond lengths are consistent with localized C=N double bonds and a C—C single bond, as expected for an unreduced ligand bound to a closed-shell transition metal cation. Apart from weak nonclassical C—HCl hydrogen bonds between the complex molecules and the disordered solvent molecules (occupancy = 0.5), no further significant intermolecular interactions are observed.
Syntheses And Photoluminescence Properties Of New Zn(Ii) And Cd(Ii) Coordination Polymers Prepared From 5-Sulfoisophthalate Ligand, Fati̇h Semerci̇
Syntheses And Photoluminescence Properties Of New Zn(Ii) And Cd(Ii) Coordination Polymers Prepared From 5-Sulfoisophthalate Ligand, Fati̇h Semerci̇
Turkish Journal of Chemistry
New coordination polymers, formulated as {[Zn($\mu $-sipH)($\mu $-apim)]$\cdot $3H$_{2}$O} $_{n}$ (1) and {[Cd($\mu $-sip)(H$_{2}$O)$_{2}$ (apimH)]$\cdot $3H$_{2}$O}$_{n}$ (2) were synthesized based on the 1-(3-aminopropyl)imidazole (apim) along with 5-sulfoisophthalate (sip) ligands. The complexes were synthesized under mild hydrothermal conditions. All the complexes were characterized by elemental analysis, FT-IR spectroscopy, and single-crystal X-ray diffraction studies. The X-ray crystallographic studies of 1 and 2 reveal Zn(II) and Cd(II) ions are $\mu $-bridged by dianionic sipH and trianionic sip ligands in bis(monodentate) and bis(bidentate) coordination mode, respectively, to generate 1D polymer chains. In complex 1, the adjacent chains are linked by two apim ligands to …