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2015

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Articles 661 - 690 of 1428

Full-Text Articles in Chemistry

The Synthesis Of Dendrimer-Bound Catalysts And Their Use In Macmillan-Type Reactions, Autumn R. Flynn Apr 2015

The Synthesis Of Dendrimer-Bound Catalysts And Their Use In Macmillan-Type Reactions, Autumn R. Flynn

Honors Theses, 1963-2015

Dendrimers—highly branched macromolecules—present an attractive option for use as a catalytic framework because of their large size and their availability for functionalization. In addition, the use of organocatalysts to form asymmetric products has become an increasingly studied field in the pharmaceutical industry and cancer research. Organocatalyst terminally functionalized dendrimers present the possibility of both catalytic utility and increased recovery in MacMillan-type asymmetric reactions. Terminal sites of generations 2.0, 3.0, and 4.0 PAMAM dendrimers have been functionalized with the MacMillan group's (2S, 5S)-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one catalyst. These functionalized PAMAM dendrimers were characterized by NMR and MALDITOF MS analysis. The organocatalyst functionalized dendrimers show …

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Structural Changes In Dna Upon Binding In A 2:1 Motif To A Polyamide Minor Groove Binder: F -Ipp In 5'-Tagcta-3', Alexandra Kwit Apr 2015

Structural Changes In Dna Upon Binding In A 2:1 Motif To A Polyamide Minor Groove Binder: F -Ipp In 5'-Tagcta-3', Alexandra Kwit

Senior Honors Projects

Polyamide minor groove binders are known to disrupt cellular function when bound to DNA. In this project, the structural changes of the sequence 5'-TAGCTA-3', an important binding site for regulatory proteins in the EGFR pathway, were investigated when bound to f-IPP using molecular dynamics simulations. Changes in base-pair and base-pair-step parameters of slide, twist, and roll varied when f-IPP was added to the 5'-TAGCTA-3' system, causing the DNA backbone to stretch and increase in flexibility. Additionally, changes in dihedral angles of the DNA phosphate backbone upon binding impacted global features of the DNA in that the minor groove narrowed following …

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Laboratory Studies On The Production Of Alpha-Pinene-Derived Organic Nitrates And Their Atmospheric Fate, Joel David Rindelaub Apr 2015

Laboratory Studies On The Production Of Alpha-Pinene-Derived Organic Nitrates And Their Atmospheric Fate, Joel David Rindelaub

Open Access Dissertations

Currently, the formation yields of organic nitrates from the oxidation of biogenic volatile organic compounds, such as α-pinene, is highly uncertain, negatively impacting our knowledge on tropospheric ozone production and the fate of atmospheric NOx. To lower this uncertainty, we quantified the organic nitrate yield from the OH radical oxidation of α-pinene under high NOx conditions. The α-pinene- derived nitrates created in chamber experiments readily partitioned to the aerosol phase and underwent particle phase hydrolysis, indicating that these processes are likely a sink for atmospheric NOx. The hydrolysis of organic nitrates was found to be …

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Polyurethane Research For Applications In The Field Of Dentistry: Limiting Side Reactions In Monomer Development And Synthesizing N-Capped Polymenthide, Ellen M. (Ellie) Black Apr 2015

Polyurethane Research For Applications In The Field Of Dentistry: Limiting Side Reactions In Monomer Development And Synthesizing N-Capped Polymenthide, Ellen M. (Ellie) Black

Honors Theses, 1963-2015

Modern dentistry has found uses for polyurethanes in both dental arch models and removable dental appliances. In an attempt to make polyurethanes from renewable resources, both naturally derived menthone and dihydrocarvone were oxidized in order to form menthide and dihydrocarvide, respectively. The resulting ester, if copolymerized could be modified to form a polyuria; however, dihydrocarvide synthesis was complicated by epoxidation. Different reaction environments with varying salts showed no positive effect on limiting epoxide products. A homopolymerization of menthide resulted in a polymenthide chain that was reacted in the presence of N,N'-Dicyclohexylcarbodiimide (DCC) in order to form an N-capped polymenthide chain. …

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Investigations Into Uncharacterized Radical S-Adenosylmethionine Enzymes, Melissa Quintanilla Apr 2015

Investigations Into Uncharacterized Radical S-Adenosylmethionine Enzymes, Melissa Quintanilla

Honors Theses, 1963-2015

Radical S-adenosylmethionine (SAM) enzymes are a superfamily of enzymes that require the cofactor SAM for catalysis. These enzymes have diverse functions across all 3 domains of life, and are known to play roles in many biological pathways, including vitamin biosynthesis, synthesis of complex metal clusters, posttranslational RNA modification,DNA repair, and development of antibiotic resistance, among others. Radical SAM enzymes are characterized by the CX3CX2C motif, which is conserved throughout most members of the family. A number of genes have been identified which contain the CX3CX2C motif and other amino acid sequences …

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Perspectives On Science Literacy: A Comparative Study Of United States And Kenya, Kermin Martinez-Hernandez, Chinwe Ikpeze, Irene Kimaru Apr 2015

Perspectives On Science Literacy: A Comparative Study Of United States And Kenya, Kermin Martinez-Hernandez, Chinwe Ikpeze, Irene Kimaru

Chemistry Faculty/Staff Publications

Results from a science literacy survey administered to the American and Kenyan educators are presented. Sixty-three educators from the U.S. and Kenya responded to a survey about their perspectives on science literacy. The research questions were designed to examine the factors that affect students’ performance in science, the skills required for students to be successful in science, and the challenges of teaching science and recommendations for improving scientific literacy in both countries. Results indicate that educators from both countries have similar concerns about science teaching and learning but they also face some unique problems. The participants were all in agreement …

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A New Synthesis Of Bis (4-Tert-Butylphenyl) Iodonium Hexafluoroantimonate; A Known Catalyst For Photopolymerization, Matthew C. Salvi Apr 2015

A New Synthesis Of Bis (4-Tert-Butylphenyl) Iodonium Hexafluoroantimonate; A Known Catalyst For Photopolymerization, Matthew C. Salvi

Chemistry Master’s Theses

This thesis describes a novel reaction protocol for the synthesis of bis (4-tert-butylphenyl) iodonium (BtPhI) hexafluoroantimonate (2) via the formation of diacetoxy (t-butylphenyl)-λ3-iodane (1). It is also important to provide a safe and robust reaction procedure for future scaled-up production.

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Exploring The Effect Of Climate Change On Biological Systems, Nardos Sori Apr 2015

Exploring The Effect Of Climate Change On Biological Systems, Nardos Sori

Chemistry & Biochemistry Theses & Dissertations

The present and potential future effect of global warming on the ecosystem has brought climate change to the forefront of scientific inquiry and discussion. For our investigation, we selected two organisms, one from cyanobacteria and one from a cereal plant to determine how climate change may impact these biological systems. The study involved understanding the physiological and adaptive responses at both the genetic and protein function levels to counteract environmental stresses. An increase in atmospheric carbon dioxide is a key factor in global climate change and can lead to alterations in ocean chemistry. Cyanobacteria are important, ancient and ubiquitous organisms …

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Investigation Of The Potential For Algaenan To Produce Hydrocarbon Based Fuels From Algae By Hydrous Pyrolysis, Wassim Adel Obeid Apr 2015

Investigation Of The Potential For Algaenan To Produce Hydrocarbon Based Fuels From Algae By Hydrous Pyrolysis, Wassim Adel Obeid

Chemistry & Biochemistry Theses & Dissertations

The use of algae as a feedstock for hydrous pyrolysis has a high potential for producing biofuels. The non-food nature of algae in addition to the various advantages associated with the hydrous pyrolysis process makes this combination for the production of biofuels of high interest. However, current results from algae processing have alluded to some challenges: byproducts arising from the thermal transformation of carbohydrates and proteins, which become incorporated in the oil fraction, result in high oxygen and nitrogen contents of the oil. Accordingly, this produces an oil of low quality for refineries. This dissertation investigates use of a pretreatment …

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Boyd Group Electronegativity Influence On The Parr Global Electrophilicity Of Vilsmeier Reagent-Derived Imidates: New Insights Toward Improving Mitsunobu Chemistry, Jeremy M. Carr, Gregory S. Tschumper, A. Paige Lathem Apr 2015

Boyd Group Electronegativity Influence On The Parr Global Electrophilicity Of Vilsmeier Reagent-Derived Imidates: New Insights Toward Improving Mitsunobu Chemistry, Jeremy M. Carr, Gregory S. Tschumper, A. Paige Lathem

Chemistry Faculty Research & Creative Works

Reactivities of 19 methylated imidate analogs were examined using B3LYP and M06-2X DFT methods. The resulting HOMO and LUMO energies of each optimized structure were used to calculate corresponding Parr global electrophilicity (ω) values. When the resulting quantities were compared against Boyd group electronegativity (XG) values, a clear correlation was observed, suggesting that electron-withdrawing effects influence the reactivity of imidates. These findings represent an important first step in developing a novel method toward improving traditional Mitsunobu functionalization reactions.

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Indolizine-Based Donors As Organic Sensitizer Components For Dye-Sensitized Solar Cells, Aron J. Huckaba, Fabrizio Giordano, Louis E. Mcnamara, Katelyn M. Dreux, Nathan I. Hammer, Gregory S. Tschumper, Shaik M. Zakeeruddin, Michael Grätzel, Mohammad K. Nazeeruddin, Jared H. Delcamp Apr 2015

Indolizine-Based Donors As Organic Sensitizer Components For Dye-Sensitized Solar Cells, Aron J. Huckaba, Fabrizio Giordano, Louis E. Mcnamara, Katelyn M. Dreux, Nathan I. Hammer, Gregory S. Tschumper, Shaik M. Zakeeruddin, Michael Grätzel, Mohammad K. Nazeeruddin, Jared H. Delcamp

Chemistry Faculty Research & Creative Works

Strong electron-donating functionality is desirable for many organic donor-π-bridge-acceptor (D-π-A) dyes. Strategies for increasing the electron-donating strength of common nitrogen-based donors include planarization of nitrogen substituents and the use of low resonance-stabilized energy aromatic ring-substituted nitrogen atoms. Organic donor motifs based on the planar nitrogen containing heterocycle indolizine are synthesized and incorporated into dye-sensitized solar cell (DSC) sensitizers. Resonance active substitutions at several positions on indolizine in conjugation with the D-π-A π-system are examined computationally and experimentally. The indolizine-based donors are observed to contribute electron density with strengths greater than triarylamines and diarylamines, as evidenced by UV/Vis, IR absorptions, and …

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Impact Of Biogenic Volatile Organic Compounds On Peroxyacetyl Nitrate Production In The Southeast United States, Christopher John Groff Apr 2015

Impact Of Biogenic Volatile Organic Compounds On Peroxyacetyl Nitrate Production In The Southeast United States, Christopher John Groff

Open Access Theses

Our atmosphere is arguably the fundamental entity that has made life on Earth possible. Knowledge of the delicate nature of our atmosphere continues to spread as "green" initiatives promote awareness of human influence on the environment. However, many climate scientists fear that unless immediate mitigation occurs, the reversal of human impact on our planet will be impossible, leading to unknown consequence. Perturbations to natural processes are likely to cause drastic change to the planet as we know it and ultimately result in significant health issues. It is important to push the boundaries of our understanding of atmospheric processes with intent …

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A Bracketing Method For Proton Affinity Measurements Of Dehydro-And Didehydropyridines, Guannan Li Apr 2015

A Bracketing Method For Proton Affinity Measurements Of Dehydro-And Didehydropyridines, Guannan Li

Open Access Theses

Proton affinity (PA) is a fundamental property that is related to the structure and reactivity of a molecule. Currently, very few experimental PA values are available for organic radicals and none for biradicals. Equilibrium methods cannot be used for these measurements. The traditional bracketing method is based on monitoring reactions of different reference bases with known proton affinities with the protonated analyte for the occurrence of exothermic proton transfer to determine the upper and lower limits of proton affinity. However, the energy deposited into the precursor ions upon CAD when forming protonated radicals may cause endothermic proton transfer reactions occur …

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Development Of Experimental And Instrumental Systems To Study Biological Systems, Amanda J Hemphill Apr 2015

Development Of Experimental And Instrumental Systems To Study Biological Systems, Amanda J Hemphill

Open Access Dissertations

Chapters 1-4 of this thesis describes the development of an experimental system to measure diffusion-limited reaction kinetics in a biological environment. About 100 years ago, the relationship between reaction rate and diffusion in homogenous solution, ie water or buffer, was described as a linear relationship by Smoluchowski. Applying this theory naively would suggest that since the diffusion coefficients drop by factors of 4-100 then the rates of reaction would drop by the same amount. However, recent theory and simulations suggest that this does not hold. Even though biological diffusion coefficients drop to 0.1-20% of that in buffer, these recent studies …

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Molecular Diagnosis Of Cancer Using Ambient Ionization Mass Spectrometry, Kevin S Kerian Apr 2015

Molecular Diagnosis Of Cancer Using Ambient Ionization Mass Spectrometry, Kevin S Kerian

Open Access Dissertations

My dissertation focuses on advancing the development and application of ambient ionization mass spectrometry methodology and technology to the biomedical field. The primary ambient ionization method used in my studies is desorption electrospray ionization mass spectrometry (DESI-MS) imaging, which has been previously used to analyze and differentiate disease state (i.e. tumor and normal) and in some cases tumor subtype of human liver, kidney, bladder, testicular, prostate, and brain cancers. DESI-MS imaging is an ideal method for disease diagnosis, because it can be used to directly correlate disease state with histopathology to develop and validate MS libraries built using the molecular …

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Polarization-Dependent Nonlinear Optical Microscopy Methods For The Analysis Of Crystals And Biological Tissues, Emma L. Kerian Apr 2015

Polarization-Dependent Nonlinear Optical Microscopy Methods For The Analysis Of Crystals And Biological Tissues, Emma L. Kerian

Open Access Dissertations

The ability to solve a high-resolution protein structure is largely dependent on the successful generation and identification of protein crystals prior to X-ray diffraction (XRD). For novel protein targets, high-throughput crystallography often involves generation of multiple targets and thousands of crystallization trials per target to generate diffraction-quality crystals. Second harmonic generation (SHG) imaging has been developed as a fast, non-destructive and sensitive method for the selective identification of protein crystals, even in highly scattering environments. Polarization-dependent SHG microscopy methods were developed to assess the presence of multidomain crystals to provide a handle on crystal quality. In addition, polarization-dependent two-photon excited …

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Studies Of The Interaction Of Biogenic Volatile Organic Compounds And Nox In Forest Environments, Kevin M. Mcavey Apr 2015

Studies Of The Interaction Of Biogenic Volatile Organic Compounds And Nox In Forest Environments, Kevin M. Mcavey

Open Access Dissertations

Ozone is a pollutant that causes crop damage, adverse health effects, and is a contributor to global climate change. Ozone concentrations are predicted to rise over the next half-century along with global temperature. Ozone production is controlled by the chemistry between biogenic volatile organic compounds and NOx (NO + NO2), and therefore, a greater understanding of NOx + BVOC chemistry along with their sources and sinks is needed. One large uncertainty in understanding NOx + BVOC chemistry is the production of organic nitrates (RONO2), which act as a radical termination step in the …

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Spectroscopic Characterization And Photochemistry Of Nitrogen-Containing Molecules Relevant To Titan's Atmosphere, Deepali N. Mehta-Hurt Apr 2015

Spectroscopic Characterization And Photochemistry Of Nitrogen-Containing Molecules Relevant To Titan's Atmosphere, Deepali N. Mehta-Hurt

Open Access Dissertations

Titan's atmospheric chemistry has been the source of intrigue since the planetary body's discovery. Though there is a growing understanding of the atmospheric chemistry of small molecules on Titan, much less is known about larger molecule formation, and particularly about nitrile chemistry. This dissertation characterizes nitrile/isonitrile intermediates that are postulated to be important in Titan's atmosphere, adding to the necessary foundation for understanding Titan's atmospheric chemistry. The vibronic spectroscopy of para-diisocyanobenzene (pDIB, C≡N-Ph-N≡C) has been characterized as a first step towards photochemical studies that can test the transformation of the isonitrile group to other nitrogen-based functionalities.p …

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Quantification Of Molecular Aggregation Equilibria Using Spectroscopic Measurements And Random Mixing Modeling, Blake M. Rankin Apr 2015

Quantification Of Molecular Aggregation Equilibria Using Spectroscopic Measurements And Random Mixing Modeling, Blake M. Rankin

Open Access Dissertations

Molecular aggregation equilibria, such as the binding of ligands to a central solute molecule, are prevalent throughout biological processes and energy storage devices. However, both the sign and magnitude of hydrophobic and ionic interactions remains a subject of theoretical debate, and has yet to be experimentally determined. Here, Raman vibrational spectroscopy is combined with multivariate curve resolution (Raman-MCR) to experimentally quantify both the number of hydrophobic contacts between alcohol molecules in water and the affinity of ions for molecular hydrophobic interfaces. Furthermore, a generalized theoretical model is developed based on random statistics in which it is assumed that the concentration …

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Mass Spectrometric Characterization Of Peptide Radical Ions And Implication For Radical Chemistry, Lei Tan Apr 2015

Mass Spectrometric Characterization Of Peptide Radical Ions And Implication For Radical Chemistry, Lei Tan

Open Access Dissertations

Gas-phase radical ion chemistry has attracted increasing research interest from the mass spectrometry (MS) society because it provides new capabilities in bio-analysis which often complements traditional MS methods developed from even-electron ions. Fundamental studies of biomolecule related radical species are essential to broadening the scope of radical chemistry and pushing the frontiers of its analytical applications. This dissertation mainly discusses the gas-phase chemistry of peptide sulfinyl radicals (-SO·), which has been rarely studied before. In order to establish an effective research approach, a method that can generate site-specific peptide sulfinyl radical ion has been developed. This method is based on …

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Homogeneous And Heterogeneous Rhenium Catalysts For Sustainable Transformations Of Polyols, Alcohols, And Amines, Jing Yi Apr 2015

Homogeneous And Heterogeneous Rhenium Catalysts For Sustainable Transformations Of Polyols, Alcohols, And Amines, Jing Yi

Open Access Dissertations

Biomass-derived molecules, such as sugar polyols and lignin, are promising feedstock for making small and useful organics (SUO) and high value-added organics (HVO). However, the high oxygen to carbon ratio (C:O ≈ 1) prohibits the direct use of biomass-derived molecules as energy carriers and chemicals. Deoxygenation of polyols has become an important challenge in the utilization of biomass resources. Oxorhenium complexes show excellent oxophilicity to transfer oxygen and deoxygenate alcohols. Oxorhenium(VII) complexes can efficiently catalyze the transformation of glycerol to allyl alcohol, acrolein, and propanal. The volatile SUO products were easily separated from the nonvolatile residues via simple distillation. Based …

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Effect Of Maleic Acid On The Selectivity Of Glucose And Fructose Dehydration And Degradation, Ximing Zhang Apr 2015

Effect Of Maleic Acid On The Selectivity Of Glucose And Fructose Dehydration And Degradation, Ximing Zhang

Open Access Dissertations

5-Hydroxymethyfurfural (HMF), a platform chemical can upgrade to a variety of fuels and polymers, can be manufactured from lignocellulose. This study focuses on the Lewis and Brønsted acid effect on hexose dehydration for HMF production. We report the positive effect of maleic acid, a dicarboxylic acid used as Brønsted acid, on the selectivity of hexose dehydration to 5-hydroxymethyfurfural (HMF), and subsequent hydrolysis to levulinic and formic acids. We also describe the kinetic analysis of a Lewis acid (AlCl 3) alone and in combination with HCl or maleic acid to catalyze the isomerization of glucose to fructose, dehydration of fructose …

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Studies Of Arctic Halogen Chemistry From The Snowpack To The Gas Phase, Kyle D Custard Apr 2015

Studies Of Arctic Halogen Chemistry From The Snowpack To The Gas Phase, Kyle D Custard

Open Access Dissertations

The temporary depletion of both tropospheric ozone and gaseous mercury during the Arctic springtime has been a focus of active research over the past several decades. Both of these phenomena have been linked to chemical reactions with halogen radicals. In particular, bromine atoms have been shown to act as the primary driver for these chemical depletions, although both chlorine and iodine atoms also contribute. Molecular bromine, along with its oxidation products, have been well studied in the Arctic, yet chlorine has not. Chlorine is known to impact the local oxidation capacity via its high reactivity with volatile organic compounds. Despite …

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Novel Methods For Manipulating Ion Types In The Solution And Gas Phases For The Structural Analysis Of Biomolecules Using Mass Spectrometry, Christine M Fisher Apr 2015

Novel Methods For Manipulating Ion Types In The Solution And Gas Phases For The Structural Analysis Of Biomolecules Using Mass Spectrometry, Christine M Fisher

Open Access Dissertations

Mass Spectrometry has become a valuable tool for the analysis of a variety of molecules, making it applicable to many fields. The advent of nanoelectrospray ionization (nESI) as a soft/low energy ionization technique has enabled the analysis of large, intact biomolecules. Most mass spectrometry experiments consist of three main steps: ionization, probe step(s), and mass analysis. The present work focuses on a variety of methods for altering ion types at various stages of the mass spectrometry experiment to affect ion fragmentation. Ion types can be manipulated in the solution/droplet phases using novel nESI emitters, generated from borosilicate theta capillaries. These …

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Public Understanding Of Chemistry Research In Print News, Michael D. Hands Apr 2015

Public Understanding Of Chemistry Research In Print News, Michael D. Hands

Open Access Dissertations

Despite numerous calls for improving scientific literacy, many American adults show a lack of understanding of experiments, scientific study, and scientific inquiry. News media is one important avenue for science learning, but previous research investigating health and/or environmental science news has shown that it is inconsistent in the presentation of scientific research limitations, potentially impacting reader understanding. In the first phase of this dissertation, seventeen news articles reporting on a single chemistry research article, along with associated press releases and research articles, were analyzed using move analysis to determine the structure of each type of text. It was found that …

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Synthesis And Screen Of A Proline-Rich Combinatorial Library Towards The Identification Of Sickle Cell Hemoglobin Polymerization Inhibitors, Laura Steenberge Apr 2015

Synthesis And Screen Of A Proline-Rich Combinatorial Library Towards The Identification Of Sickle Cell Hemoglobin Polymerization Inhibitors, Laura Steenberge

Honors Projects

Sickle cell disease is a genetic disorder that affects the hemoglobin within red blood cells. A point mutation in the gene coding for the β-subunit of hemoglobin allows the mutant chain to interact with a hydrophobic pocket of another hemoglobin in a deoxygenated environment, causing polymerization of the proteins. This creates the characteristic sickle-shape of the diseased blood cells that can clog capillaries, leading to tissue damage and cell death. Currently, there are limited options for those affected with sickle cell disease. The research to be presented is focused on discovering peptides that can interact with the mutated hemoglobin and …

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Exploration Of Protein-Protein Interactions Involving Deinococcus Radiodurans Pria, Dnab And Ssb, Christopher S. Morrow Apr 2015

Exploration Of Protein-Protein Interactions Involving Deinococcus Radiodurans Pria, Dnab And Ssb, Christopher S. Morrow

Honors Theses

Deinococcus radiodurans is a species of bacteria that has sparked a lot of interest since its discovery due to its incredible resistance to ionizing radiation. When exposed to ionizing radiation the genome of D. radiodurans will sustain over one hundred double stranded breaks. D. radiodurans demonstrates the ability to repair its genome and restart replication after sustaining, typically lethal, DNA damage. This project examined the mechanism of replication restart in D. radiodurans by investigating primosome protein PriA interacting with replicative helicase DnaB and single stranded binding protein. Many different types of gel electrophoresis were employed to investigate potential protein complex …

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Synthesis Of Potential Phosphorus-Nitrogen Containing Flame Retardants, Colin Kloock Apr 2015

Synthesis Of Potential Phosphorus-Nitrogen Containing Flame Retardants, Colin Kloock

Honors Theses

Production of extremely efficient flame retardants is ideal because, in many instances, the amount of flame retardants that are added to pre-production to the mixture are so large that they can have an effect on the physical properties of the material. In addition, these types of polymers, when added during production, are homogenously mixed throughout the mixture which means not only uniform distribution and therefore function, but a less concentration of the retardants need to be used. Using Phosphorus-Nitrogen containing flame retardants in mixtures can have two means by which they function. First is the ability of P-N compounds to …

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Computational Study Of The Visible Spectrum Of Curcumin's Protonation States, Peter Braegelmann, Joseph D. Alia Apr 2015

Computational Study Of The Visible Spectrum Of Curcumin's Protonation States, Peter Braegelmann, Joseph D. Alia

Chemistry Publications

Curcumin, the main dye in the important Indian spice turmeric, has received much attention recently for its potential anti-cancer and anti-Alzheimer properties.1 Our study computes the thermodynamics and spectroscopic properties of curcumin’s various protonation states using several methods and compares the results to experiment. M06/3-21G* gave the best thermodynamic results, while M06 with 3-21G* and 6-31G* gave good spectroscopic results for the neutral and dianionic forms of curcumin. However, applying diffuse functions appears to be necessary for the trianionic form. Interestingly, M06 and B3LYP with 6-31+G* gave good spectroscopic results for the singly anionic form.

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Crystal Structure Of 9-Methacryloylanthracene, Aditya Agrahari, Patrick O. Wagers, Steven M. Schildcrout, John Masnovi, Wiley J. Youngs Apr 2015

Crystal Structure Of 9-Methacryloylanthracene, Aditya Agrahari, Patrick O. Wagers, Steven M. Schildcrout, John Masnovi, Wiley J. Youngs

Chemistry Faculty Publications

In the title compound, C18H14O, with systematic name 1-(anthracen-9-yl)-2-methylprop-2-en-1-one, the ketonic C atom lies 0.2030 (16) angstrom out of the anthrylring-system plane. The dihedral angle between the planes of the anthryl and methacryloyl moieties is 88.30 (3)degrees and the stereochemistry about the Csp(2) - Csp(2) bond in the side chain is transoid. In the crystal, the end rings of the anthryl units in adjacent molecules associate in parallel-planar orientations [shortest centroid-centroid distance = 3.6320 (7) angstrom]. A weak hydrogen bond is observed between an aromatic H atom and the O atom of a molecule displaced by translation in the a-axis …

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