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2011

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Full-Text Articles in Chemistry

Isu Chem-Letter, Fall 2011, Illinois State University, Department Of Chemistry Aug 2011

Isu Chem-Letter, Fall 2011, Illinois State University, Department Of Chemistry

Chem Letter

Newsletter of the Illinois State University Department of Chemistry


Determination Of Hexamethylene Bisacetamide, An Antineoplastic Compound, In Mouse And Human Plasma By Lc–Ms/Ms, Kerri M. Smith, Wannarasmi Ketchart, Xiang Zhou, Monica M. Montano, Yan Xu Aug 2011

Determination Of Hexamethylene Bisacetamide, An Antineoplastic Compound, In Mouse And Human Plasma By Lc–Ms/Ms, Kerri M. Smith, Wannarasmi Ketchart, Xiang Zhou, Monica M. Montano, Yan Xu

Chemistry Faculty Publications

Hexamethylene bisacetamide (HMBA) is a polar compound which has recently been discovered to have antineoplastic activity by up-regulating the expression of an endogenous antiproliferative breast cancer protein, HEXIM1 (hexamethylene bisacetamide inducible protein 1) in vivo. HMBA has been shown in the past to induce terminal differentiation in multiple leukemia types at a concentration of 2–5 mM, but its phase I and II clinical trials were largely unsuccessful due to serious side effects (notably, thrombocytopenia) with dose escalation. In this work, a sensitive and simple LC–MS/MS method for direct determination of HMBA in mouse and human plasma is described. Plasma samples …


In Vitro And In Vivo Effects Of A Cyclooxygenase-2 Inhibitor Nimesulide Analog Jcc76 In Aromatase Inhibitors-Insensitive Breast Cancer Cells, Bo Zhong, Xiaohan Cai, Xing Yi, Aimin Zhou, Shiuan Chen, Bin Su Aug 2011

In Vitro And In Vivo Effects Of A Cyclooxygenase-2 Inhibitor Nimesulide Analog Jcc76 In Aromatase Inhibitors-Insensitive Breast Cancer Cells, Bo Zhong, Xiaohan Cai, Xing Yi, Aimin Zhou, Shiuan Chen, Bin Su

Chemistry Faculty Publications

Third generation aromatase inhibitors (AIs) are more effective than tamoxifen in the treatment of estrogen receptor (ER) positive breast cancer. However, long-term use of AIs commonly results in resistance. We examined whether compound JCC76{Cyclohexanecarboxylic acid [3-(2,5-dimethyl-benzyloxy)-4-(methanesulfonyl-methyl-amino)-phenyl]-amide}, an analog of Cyclooxygenase-2 (COX-2) inhibitor nimesulide, can inhibit the growth of AI-insensitive breast cancer cells and the mechanisms by which the compound affects cell proliferation. LTEDaro (long term estrogen deprived MCF-7aro cell) cells, which are a model for AI resistance, were used in this study. JCC76 effectively inhibited LTEDaro cell proliferation with an IC50 of 2.75 ± 0.31 μM. Further investigations reveal that …


Mercury Deposition In Southern New Hampshire, 2006–2009, M. A. S. Lombard, J. G. Bryce, Huiting Mao, R. Talbot Aug 2011

Mercury Deposition In Southern New Hampshire, 2006–2009, M. A. S. Lombard, J. G. Bryce, Huiting Mao, R. Talbot

Earth Sciences

The atmospheric deposition of mercury (Hg) occurs via several mechanisms including wet, dry, and occult processes. In an effort to understand the atmospheric cycling and seasonal depositional characteristics of Hg, event-based wet deposition samples and reactive gaseous Hg (RGM) measurements were collected for approximately 3 years at Thompson Farm (TF), a near-coastal rural site in Durham, NH, part of the University of New Hampshire AIRMAP Observing Network. Total aqueous mercury exhibited seasonal patterns in Hg wet deposition at TF. The lowest Hg wet deposition was measured in the winter with an average total seasonal deposition of 1.56 μg m−2 …


Single-Step Biofriendly Synthesis Of Surface Modifiable, Near-Spherical Gold Nanoparticles For Applications In Biological Detection And Catalysis, Vivek D. Badwaik Aug 2011

Single-Step Biofriendly Synthesis Of Surface Modifiable, Near-Spherical Gold Nanoparticles For Applications In Biological Detection And Catalysis, Vivek D. Badwaik

Masters Theses & Specialist Projects

There is an increased interest in understanding the toxicity and rational design of gold nanoparticles (GNPs) for biomedical applications in recent years. Such efforts warrant reliable, viable, and biofriendly synthetic methodology for GNPs with homogeneous sizes and shapes, particularly sizes above 30 nm, which is currently challenging. In the present study, an environmentally benign, biofriendly, singlestep/ single-phase synthetic method using dextrose as a reducing and capping agent in a buffered aqueous solution at moderate temperature is introduced. The resulting GNPs are near-spherical, stable, catalytically active, place exchangeable, and water-soluble within the size range of 10-120 nm. The added advantage of …


Creation Of Post Ap Chemistry Class, Julian Medrano Aug 2011

Creation Of Post Ap Chemistry Class, Julian Medrano

Theses and Dissertations - UTB/UTPA

The creation of a Post AP Chemistry Class to be taught at the high school level for grade 12 students is discussed. The class is to be taught under the supervision of the University of Texas Pan American professors and taught by an MS Chemistry teacher, in order to better transition students into upper level chemistry courses beyond Chemistry 1401 and 1402.


Lattice Dynamics In The Fesb₃ Skutterudite, Anne Möchel, Ilya Sergueev, Ngoc Thanh Nguyen, Gary J. Long, Fernande Grandjean, D. C. Johnson, Raphäel P. Hermann Aug 2011

Lattice Dynamics In The Fesb₃ Skutterudite, Anne Möchel, Ilya Sergueev, Ngoc Thanh Nguyen, Gary J. Long, Fernande Grandjean, D. C. Johnson, Raphäel P. Hermann

Chemistry Faculty Research & Creative Works

Thin films of FeSb3 were characterized by electronic transport, magnetometry, x-ray diffraction, 57Fe and 121Sb nuclear inelastic scattering, and 57Fe Mössbauer spectroscopy. Resistivity and magnetometry measurements reveal semiconducting behavior with a 16.3(4) meV band gap and an effective paramagnetic moment of 0.57(6) B, respectively. A systematic comparison of the lattice dynamics with CoSb3 and EuFe 4Sb12 reveals that the Fe4Sb12 framework is softer than the Co4Sb12 framework, and that the observed softening and the associated lowering of the lattice thermal conductivity in the RFe4Sb12 filled skutterudites …


Best Organization Hosts First Research Symposium, Samantha Snively Aug 2011

Best Organization Hosts First Research Symposium, Samantha Snively

Lake Union Herald

No abstract provided.


Introduction To Molecular Motion In Polymers (Book Review), Jeffrey H. Glans Aug 2011

Introduction To Molecular Motion In Polymers (Book Review), Jeffrey H. Glans

Chemistry & Physics Faculty Publications

A book review by Jeffrey H. Glans.

Pethrick, Richard A., T. Amornsakchai, and A. M. North. Introduction to Molecular Motion in Polymers. Dunbeath, Scotland: Whittles Pub.; Boca Raton, FL: Distributed in North America by CRC, 2011.

ISBN 9781849950084


A Large-Scale Synthesis And Characterization Of Quaternary Cuinₓga₁₋ₓs₂ Chalcopyrite Nanoparticles Via Microwave Batch Reactions, Chivin Sun, Richard D. Westover, Gary J. Long, Cyril Bajracharya, Jerry D. Harris, Alexander Punnoose, René G. Rodriguez, Joshua J. Pak Aug 2011

A Large-Scale Synthesis And Characterization Of Quaternary Cuinₓga₁₋ₓs₂ Chalcopyrite Nanoparticles Via Microwave Batch Reactions, Chivin Sun, Richard D. Westover, Gary J. Long, Cyril Bajracharya, Jerry D. Harris, Alexander Punnoose, René G. Rodriguez, Joshua J. Pak

Chemistry Faculty Research & Creative Works

Various quaternary CuInxGa1-xS2 (0≤x≤1) chalcopyrite nanoparticles have been prepared from molecular single-source precursors via microwave decomposition. We were able to control the nanoparticle size, phase, stoichiometry, and solubility. Depending on the choice of surface modifiers used, we were able to tune the solubility of the resulting nanoparticles. This method has been used to generate up to 5g of nanoparticles and up to 150g from multiple batch reactions with excellent reproducibility. Data from UV-Vis, photoluminescence, X-ray diffraction, TEM, DSC/TGA-MS, and ICP-OES analyses have shown high reproducibility in nanoparticle size, composition, and bandgap.


Detection Of Hydrogen In A Two-Phase Cryogen Flow Stream With Thermal Protection Design Configurations, Anton Dmitrievitch Netchaev Aug 2011

Detection Of Hydrogen In A Two-Phase Cryogen Flow Stream With Thermal Protection Design Configurations, Anton Dmitrievitch Netchaev

Master's Theses

All commercial liquid-propelled rockets use hydrogen as means to reach outer space. These rocket boosters are tested on the ground and use hydrogen as means of purging the remaining explosive gasses left in the test tanks. To conserve helium, a non-renewable resource, a test fixture was developed to characterize and test sensors that could improve the accuracy and response of the current system. By improving response time of the system, helium waste during the purge process can be minimized. The test fixture was constructed to simulate temperatures and pressures that are encountered at the testing facilities. The test fixture is …


High Yield Synthesis Of Positron Emission Tomography Ligands For Metabotropic Glutamate Receptor Imaging, Saraanne E. Hitchcock Aug 2011

High Yield Synthesis Of Positron Emission Tomography Ligands For Metabotropic Glutamate Receptor Imaging, Saraanne E. Hitchcock

Department of Chemistry: Dissertations, Theses, and Student Research

Positron Emission Tomography (PET) is a powerful and non-invasive imaging technique used for human and animal organ imaging. Currently, the market for PET is project to reach $5.4 billion per year by 2015.5 This research focuses on the direct incorporation of [18F]-fluoride into PET ligands. The widespread use of PET imaging is currently frustrated, in part, by the lack of efficient fluorination chemistry.

Glutamate, one of the 20 most abundant naturally occurring amino acids, serves as a neurotransmitter in the central nervous system. Glutamate functions in this capacity by binding to ionotropic and metabotropic receptors. Metabotropic receptors are Gcoupled proteins …


Chemical Education Experiences From The English Language Learner Perspective, Annette Flores Aug 2011

Chemical Education Experiences From The English Language Learner Perspective, Annette Flores

Theses and Dissertations - UTB/UTPA

The Rio Grande Valley (RGV) is a region populated by Spanish-speaking immigrants and their descendants producing a large English Language Learner (ELL) student population. ELLs have historically had low literacy rates and achievement levels when compared to their counterparts. In order to address this achievement gap, previous research efforts and curriculum interventions have focused on language acquisition as being the determining factor in ELL education, with little attention given to academic content acquisition. More current research efforts have transitioned into English language acquisition through academic content instruction; this present research study specifically focuses on ELL experiences in chemistry. Participants were …


Self-Repairable Polymeric Networks: Synthesis And Network Design, Biswajit Ghosh Aug 2011

Self-Repairable Polymeric Networks: Synthesis And Network Design, Biswajit Ghosh

Dissertations

This dissertation describes the design, synthesis and development of a new class of polymeric networks that exhibit self-repairing properties under UV exposure. It consists of two parts: (a) modification and synthesis of oxetane (OXE), and oxolane (OXO) substituted chitosan (CHI) macromonomer, and (b) design, and synthesis of self-repairing polyurethane (PUR) networks consisting of modified chitosan. Unmodified CHI consisting of acetamide (-NHCOCH3), primary hydroxyl (-OH), and amine (-NH2) functional groups were reacted with OXE or OXO compounds under basic conditions in order to substitute the 1° –OH groups, and at the same time, convert -NHCOCH3 functionalities …


Precision Synthesis Of Functional Materials Via Raft Polymerization And Click-Type Chemical Reactions, Joel Diez Flores Aug 2011

Precision Synthesis Of Functional Materials Via Raft Polymerization And Click-Type Chemical Reactions, Joel Diez Flores

Dissertations

The need to tailor polymeric architectures with specific physico-chemical properties via the simplest, cleanest, and most efficient synthetic route possible has become the ultimate goal in polymer synthesis. Recent progress in macromolecular science, such as the discoveries of controlled/“living” free radical polymerization (CRP) methods, has brought about synthetic capabilities to prepare (co)polymers with advanced topologies, predetermined molecular weights, narrow molecular weight distributions, and precisely located functional groups. In addition, the establishment of click chemistry has redefined the selected few highly efficient chemical reactions that become highly useful in post-polymerization modification strategies. Hence, the ability to make well-defined topologies afforded by …


Synthesis, Extraction, Dissolution, And Voltammetry Of F-Species In A Room Temperature Ionic Liquid Solvent, Wendy Jacqueline Pemberton Aug 2011

Synthesis, Extraction, Dissolution, And Voltammetry Of F-Species In A Room Temperature Ionic Liquid Solvent, Wendy Jacqueline Pemberton

UNLV Theses, Dissertations, Professional Papers, and Capstones

Room temperature ionic liquids (RTILs) are salts that are liquids from as low as -96 °C to up to 100 °C. RTILs are of high interest in many fields of study because of their negligible vapor pressure, high electrochemical stability, high conductivity, and wide electrochemical windows. These diverse solvents have recently been used in organic synthesis, as extraction solvents, and as electrochemical solvents. It is as a direct result of the multifunctional capabilities of these RTIL solvents that they are examined in this work. The ability to probe the chemistry of lanthanides and actinides is based on the unique properties …


Equilibrium Speciation Of Select Lanthanides In The Presence Of Acidic Ligands In Homo- And Heterogeneous Solutions, Troy Robinson Aug 2011

Equilibrium Speciation Of Select Lanthanides In The Presence Of Acidic Ligands In Homo- And Heterogeneous Solutions, Troy Robinson

UNLV Theses, Dissertations, Professional Papers, and Capstones

This dissertation explores lanthanide speciation in liquid solution systems related to separation schemes involving the acidic ligands: bis(2-ethylhexyl) phosphoric acid (HDEHP), lactate, and 8-hydroxyquinoline. Equilibrium speciation of neodymium (Nd3+ ), sodium (Na+ ), HDEHP, water, and lactate in the TALSPEAK liquid-liquid extraction system was explored under varied Nd3+ loading of HDEHP in the organic phase and through extraction from aqueous HCl and lactate media. System speciation was probed through vapor pressure osmometry, visible and Fourier Transform Infrared (FTIR) spectroscopy, 22 Na and 13 C labeled lactate radiotracer distribution measurements, Karl Fischer titrations, and equilibrium pH measurements. Distribution …


Bis Photobase Generator, Hoang Tran, Shankar B. Rananavare Aug 2011

Bis Photobase Generator, Hoang Tran, Shankar B. Rananavare

Chemistry Faculty Publications and Presentations

The extension of 193nm technology is desirable due to the magnitude of past investments. Since “optical” advancements are increasingly difficult, there is a strong demand for more sophisticated “smart” resists to increase pattern density. Many studies have proven double pattering can be used for the extension of 193nm lithography. In this study, a new class of two stage photo base generators will be introduced along with the synthetic procedure and molecular characterization. The characterizations for exposure study by NMR have shown typical characteristics to stage decomposition under the exposure of 254nm light as well as promising pitch division. GCMS was …


Positional Control Over Nanoparticle Deposition Into Nanoholes, Moshood K. Morakinyo, Shankar B. Rananavare Aug 2011

Positional Control Over Nanoparticle Deposition Into Nanoholes, Moshood K. Morakinyo, Shankar B. Rananavare

Chemistry Faculty Publications and Presentations

Controlled deposition of metal nanoparticles (NPs) into lithographic patterned nanoholes has been a major challenge. Electrostatic attraction was employed in directing gold NPs of precise size into e-beam lithographically patterned holes. Citrate stabilized gold NPs with a net negative surface charge were deposited on a positively charged well-bottom surface generated by adsorption of long-chain amino-terminated organosilane N-(2-aminoethyl)-11-aminoundecyltrimethoxy- silane (AATMS). Scanning electron microscopy (SEM) results indicate that deposition of NPs into patterned holes is a function of deposition time and NPs concentration. Other factors affecting NP fill fraction are thickness of silane and resist layer and spacing between the nanoholes.


Synthesis And Characterization Of N- And P- Doped Tin Oxide Nanowires, Hoang Tran, Shankar B. Rananavare Aug 2011

Synthesis And Characterization Of N- And P- Doped Tin Oxide Nanowires, Hoang Tran, Shankar B. Rananavare

Chemistry Faculty Publications and Presentations

Bulk-scale synthetic methods for preparing doped tin oxide (SnO2) nanowires (NWs) are presented. n-and p-doping is achieved through insertion of Antimony and Lithium in tin oxide lattice, respectively. We also present a comparison of the structural and optical properties of SnO2 nanoparticles (NPs), and SnO2 NWs. Both n-type and p- type NWs display a characteristic red shift in their photoluminescence (PL) spectra. Surface plasmons observed in these systems imply high carrier concentrations. These corrosion resistant materials are useful in fabricating ultra-sensitive gas detectors and transparent electronics.


Analysis Of The Conformational Behavior And Stability Of The Sap And Tsap Isomers Of Lanthanide(Iii) Nb-Dota-Type Chelates, Gyula Tircso, Benjamin Charles Webber, Benjamin E. Kucera, Victor G. Young, Mark Woods Aug 2011

Analysis Of The Conformational Behavior And Stability Of The Sap And Tsap Isomers Of Lanthanide(Iii) Nb-Dota-Type Chelates, Gyula Tircso, Benjamin Charles Webber, Benjamin E. Kucera, Victor G. Young, Mark Woods

Chemistry Faculty Publications and Presentations

Controlling the water exchange kinetics of macrocyclic Gd(3+) chelates, a key parameter in the design of improved magnetic resonance imaging (MRI) contrast media, may be facilitated by selecting the coordination geometry of the chelate. The water exchange kinetics of the mono- capped twisted square antiprism (TSAP) being much closer to optimal than those of the mono capped square antiprism (SAP) render the TSAP isomer more desirable for high relaxivity applications. Two systems have been developed that allow for selection of the TSAP coordination geometry in 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA)-type Gd(3+) chelates, both based upon the macrocycle nitrobenzyl cyclen. In this paper …


An Investigation Of The Effectiveness Of Gestures To Enhance Concept Retention In Chemistry Instruction, Jeffrey Lamb Aug 2011

An Investigation Of The Effectiveness Of Gestures To Enhance Concept Retention In Chemistry Instruction, Jeffrey Lamb

All Theses

The emergence of embodied cognition as a theory of learning has placed new emphasis on the interdependent relationship between what the mind perceives and what the body experiences. Movement and objects in the physical environment take on significant roles in the process of learning within this view and the role of gesturing in cognition has become increasingly interesting. Significant research suggests that the physical process of gesturing is connected to how the mind processes information. Gesturing during the recall of information is a universally known phenomena and one that seems to aid in the process of recall. More recent findings …


Bridging The Gap Between Structures And Properties: An Investigation And Evaluation Of Students' Representational Competence, Sonia Underwood Aug 2011

Bridging The Gap Between Structures And Properties: An Investigation And Evaluation Of Students' Representational Competence, Sonia Underwood

All Dissertations

The heart of learning chemistry is the ability to connect a compound's structure to its function; Lewis structures provide an essential link in this process. In many cases, their construction is taught using an algorithmic approach, containing a set of step-by-step rules. We believe that this approach is in direct conflict with the precepts of meaningful learning. From a sequential, mixed methods study, we found that students have much difficulty constructing these structures and that the step-by-step rules do not make use of students' relevant prior knowledge. This causes students to develop 'home grown' rules when unsure of how to …


Semifluorinated Aromatic Ether Polymers Segmented With Polyethylene Glycol (Peg), Dakarai Brown Aug 2011

Semifluorinated Aromatic Ether Polymers Segmented With Polyethylene Glycol (Peg), Dakarai Brown

All Dissertations

Aromatic trifluorovinyl ether (TFVE) monomers are the precursors for perfluorocyclobutyl (PFCB) aryl ether polymers and fluoroethylene/vinylene alkyl/aryl ether (FAE) polymers. PFCB aryl ether polymers are prepared by 2π + 2π cycloaddition of aromatic TFVE monomers. FAE polymers are prepared by nucleophilic addition of dual functional aryl or alkyl alcohols to aryl TFVE monomers. PFCB aryl ether and FAE polymers are amorphous, have excellent processability, high thermal stability, optical clarity, and tunability using a variety of (co)monomers. In this dissertation several novel monomers, polymers, and blends were prepared by incorporation of polyethylene glycol (PEG) or PEG precursors.
Chapter 1 contains the …


Conjugated Polymers And Inter-Chromophore Interactions: Synthesis, Photophysical Characterization And Application, Anshuman Mangalum Aug 2011

Conjugated Polymers And Inter-Chromophore Interactions: Synthesis, Photophysical Characterization And Application, Anshuman Mangalum

All Dissertations

Ever since the discovery of conducting polymers (CPs)in the late 1970s, organic conjugated materials and polymers is one of the most popular and fascinating research area among the scientists due to the remarkably unique properties and broad range of applications of (CPs), notably organic photovoltaic (OPVs), organic or polymer based light emitting devices (OLEDs / PLEDs), field effect transistors (FETs), nonlinear optical (NLO) devices and sensor for biologically relevant analytes, metal ions and anions. Optical properties of these materials depend on intra / interchromophoric interaction, geometry and relative orientation in space. Detailed study of such materials can also help us …


Structural Basis For Sequence Specific Dna Binding And Protein Dimerization Of Hoxa13, Yonghong Zhang, Christine A. Larsen, H. Scott Stadler, James B. Ames Aug 2011

Structural Basis For Sequence Specific Dna Binding And Protein Dimerization Of Hoxa13, Yonghong Zhang, Christine A. Larsen, H. Scott Stadler, James B. Ames

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

The homeobox gene (HOXA13) codes for a transcription factor protein that binds to AT-rich DNA sequences and controls expression of genes during embryonic morphogenesis. Here we present the NMR structure of HOXA13 homeodomain (A13DBD) bound to an 11-mer DNA duplex. A13DBD forms a dimer that binds to DNA with a dissociation constant of 7.5 nM. The A13DBD/DNA complex has a molar mass of 35 kDa consistent with two molecules of DNA bound at both ends of the A13DBD dimer. A13DBD contains an N-terminal arm (residues 324 - 329) that binds in the DNA minor groove, and a C-terminal helix (residues …


A Theoretical Investigation Examining Dna Conformational Changes And Their Effects On Glycosylase Function, Allyn Brice Aug 2011

A Theoretical Investigation Examining Dna Conformational Changes And Their Effects On Glycosylase Function, Allyn Brice

All Dissertations

Glycosylase enzymes initiate the process of base excision repair (BER) in order to prevent the irreversible modification of the genome. In the BER process a damaged DNA base is recognized, removed from the DNA sequence, and then the remaining abasic site is repaired. Glycosylase enzymes are responsible for the base recognition mechanism and catalysis of the base excision. One of the most studied glycosylase superfamilies is uracil DNA glycosylase (UDG). The UDG superfamily has demonstrated specificity for excising uracil, which is the deamination product of cytosine, from DNA sequences of prokaryotes and eukaryotes. Mismatch-specific uracil DNA glycosylase (MUG) is a …


Synthesis Of A Chemical Probe For Identification Of Ger Receptor Proteins Of Bacillus Anthracis, Hyelee Lee Aug 2011

Synthesis Of A Chemical Probe For Identification Of Ger Receptor Proteins Of Bacillus Anthracis, Hyelee Lee

UNLV Theses, Dissertations, Professional Papers, and Capstones

Bacillus anthracis,a gram positive, endospore-forming, rod-shaped, aerobic bacterium, is the causative agent of anthrax. A key step in the pathogenic cycle is the spore germination, where the dormant spore transforms into a metabolically active cell. This allows B. anthracis to proliferate and secrete toxins. It is believed that spore germination is triggered when small molecules, known as germinants, are recognized by germination (Ger) receptor proteins located in the inner membrane of spores. Most Ger proteins are encoded by tricistronic operons, resulting in three distinct products, the A-, B-, C-subunits. Genomic sequencing showed that B. anthracis has seven ger receptor …


Development Of A 3-Body:Many-Body Integrated Fragmentation Method For Weakly Bound Clusters And Application To Water Clusters (H2o) N=3-10, 16, 17, Desiree M. Bates, Joshua R. Smith, Tomasz Janowski, Gregory S. Tschumper Jul 2011

Development Of A 3-Body:Many-Body Integrated Fragmentation Method For Weakly Bound Clusters And Application To Water Clusters (H2o) N=3-10, 16, 17, Desiree M. Bates, Joshua R. Smith, Tomasz Janowski, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

A 3-body:many-body integrated quantum mechanical (QM) fragmentation method for non-covalent clusters is introduced within the ONIOM formalism. The technique captures all 1-, 2-, and 3-body interactions with a high-level electronic structure method, while a less demanding low-level method is employed to recover 4-body and higher-order interactions. When systematically applied to 40 low-lying (H2O)n isomers ranging in size from n = 3 to 10, the CCSD(T):MP2 3-body:many-body fragmentation scheme deviates from the full CCSD(T) interaction energy by no more than 0.07 kcal mol-1 (or < 0.01 kcal mol-1 per water). The errors for this QM:QM method increase only slightly for various low-lying isomers of (H2O)16 and (H2O)17 (always within 0.13 kcal mol-1 …


Experimental And Theoretical Study Of Vibrational Spectra Of 3-Nitrofluoranthene [Abstract], Kefa Karimu Onchoke, Matthew Parks Jul 2011

Experimental And Theoretical Study Of Vibrational Spectra Of 3-Nitrofluoranthene [Abstract], Kefa Karimu Onchoke, Matthew Parks

Faculty Publications

No abstract provided.