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Showing 1 to 20 of 23 for “"6-311+G*"”.

  1. Quantum Chemical Calculations of Fermi Contact Coupling Constants In Large Organic Radicals

    Liang, Liyuan

    … spin densities with extended basis sets ext-6-311++G** and ext-6-311++G(2d,2p). An optimum range parameter 0.25 or 0.35 a0 is appropriate for the RC operator with the extended basis sets. For standard basis sets 6-311++G** and 6-311++G(2d,2p), the delta function operator may yield considerable …

    south-carolina Repository record

  2. Computational Studies of Protonated Cyclic Ethers and Benzylic Organolithium Compounds

    Deora, NipaVirginia Tech2010

    … at the B3LYP and MP2 levels (both with the 6-311++G** basis set). Structural analyses were performed for 10 protonated epoxides using B3LYP, MP2, and CCSD/6-311++G** calculations. Protonated 2-methyl-1,2-epoxypropane was the most problematic species studied, where relative to CCSD, B3LYP …

    vt Repository record

  3. Potential Energy Surface around the Tropylium Ion.

    Bullins, Kenneth Wayne2005

    … were at the HF/6-31G (d, p) and the B3LYP/6-311++G (2d) levels. This work will show areas of the potential energy surface around the highly symmetric tropylium ion to give a glance of possible mechanisms for its formation and decomposition. Our results have confirmed some of the mechanisms …

    etsu Repository record

  4. Experimentelle und theoretische Studien zur Einsetzbarkeit von Carbokationen in der organischen Synthese

    Schindele, ClausLudwig-Maximilians-Universität

    … Einfluss des Basissatzes wurde bis zum B3LYP/6-311++G(3df,2pd)//B3LYP/6-31g(d,p)-Niveau untersucht. Eine ausgezeichnete lineare Korrelation wurde zwischen dem experimentellen Elektrophilieparameter E (aus der Beziehung lg k = s (N + E)[1]) und den berechneten Methylanion-Affinitäten bereits auf …

    lmu-germany Repository record

  5. The integration of computational and spectroscopic information for hydrogen bonded systems

    Price, Jason2000

    … basis sets up to the restricted Hartree Fock 6-311++G(3df,3pd) level. Relevant calculated infrared wavenumber and intensity values, O-H...O bond lengths and hydrogen bonding energies are reported. The cyclic dimer is shown to be a transition state with the open dimer forming a stable minimum …

    southwales Repository record

  6. Hybrid density functionals with proper exact exchange

    Ye, LiyuanThe University of Western Ontario2020

    … of the G3-3 test set is 0.4 kcal/molwhen using 6-311++G(3df,3pd) basis set. For a hybrid density functional, the difference in theground-state energies computed using EXX and HFX depends quadratically on the percentageof EXX in the functional. We have also developed a method to generate the exact …

    uwo Repository record

  7. A COMPUTATIONAL STUDY OF KETO-ENOL EQUILIBRIA OF CATECHOL IN GAS AND AQUEOUS SOLUTION PHASE

    Wang, YuheWake Forest University2009

    … B3LYP levels of theory in combination with the 6-311++G** basis set. Self-Consistent Reaction Field Polarizable Continuum Model (SCRF-PCM) was used to investigate the effect of an aqueous solvent on the extent of tautomerisation at the two above mentioned model chemistries. In addition, gas phase …

    wfu Repository record

  8. Development of Property Prediction Methods for Sodium-ion Battery Electrolytes

    Zhang, JiaxinQueen's University Belfast2017

    … and ethylene carbonate (EC). A larger B3LYP/6-311++G** basis set was used to optimize the geometry and compute the vibrational spectrum of a single molecule EC and its complex including the sodium cation as a benchmark. Both the efficiency and accuracy of ab initio calculations were taken into …

    qu-belfast Repository record

  9. Investigations of Thermochemistry and the Kinetics of H Atom Radical Reactions

    Peebles, Lynda ReneeUniversity of North Texas2002

    … + D2S, and D + D2S are studied at the QCISD(T)/6-311+G(3df,2p) level of theory. The contributions of the exchange reaction versus abstraction are examined through transition state theory. The energy of NS was computed via CCSD(T) theory, together with extrapolation to the complete basis set limit. …

    unt Repository record

  10. Thermal rearrangements of linear carbon chains: Theoretical and experimental studies

    Mabry, John

    … carbon scrambling. Density functional (B3LYP/6-311+G(2d,p)), and Moller-Plesset, theory calculations support the possible formation of trialene.</p><p>Long-range carbon topomerization in butatrienes has been investigated as well. Density functional and Moller-Plesset theory calculations predict …

    unh-thes Repository record

  11. Mid infrared investigation of vinyl fluoride-N2O and 1,1-difluoroethylene-N2O weakly bound dimers

    Seyyadu Muhammadu, Ishra Afroze MohomedGraduate Studies2023

    … out at MP2 level of theory in conjunction with 6-311++G(2d,2p) basis set. The binding energy calculations were performed at the same level of theory and corrected for BSSE and ZPE. The experimental rotational constants are in agreement with the ab initio calculated values. However, the …

    calgary Repository record

  12. Computational and experimental studies of acenes, starphenes and [60]fullerene derivatives

    Kopreski, Ryan Paul

    … a triple-zeta valence basis set (B3LYP/6-311+G**) has been used to approximate the HOMO - LUMO excitation gap in various substituted pentacenes. This technique may, in part, synthetically guide substitution patterns of pentacenes and larger acenes. Previous predictions of an open-shell …

    unh-thes Repository record

  13. Propriedades eletrônicas, estruturais e espectroscópicas de diazocetonas através de cálculos quânticos e estudos in silico das ligações realizadas pela molécula de amurensinina no sítio de ligação do receptor específico de N-metil-D-Aspartato (NMDA)

    Wendel, Cinthia Façanha, 1986-2020

    … foram otimizados utilizando o método DFT/B3LYP/6-311G+(d,p) e suas estruturas e propriedades foram analisadas, como valores de comprimento de ligação, ângulos de ligação, energia, momento dipolo, HOMO e LUMO e superfície de potencial eletrônico. Os espectros de RMN 1H e 13C foram calculados …

    parana Repository record

  14. Raman, Infrared and Microwave Spectra, Conformational Stability, R₀ Structural Parameters and Vibrational Assignments of Some Organoamines, Organophosphines, Alcohols And Substituted Four And Five Membered Rings

    Darkhalil, Ikhlas DaoudUniversity of Missouri--Kansas City2014

    … parameters predicted from the MP2(full)/6-311+G(d,p) calcualtions, adjusted r0 strutral paramerters have been obtained for the most stable conformer(s) of the different molecules studied.

    umkc Repository record

  15. Structure and thermochemistry of disulfide-oxygen species

    Pillai, Shyamala Pravin

    … Density Functional B3LYP/6-31G (d, p), B3LYP/6-311++G (3df, 2p) and composite CBS-QB3 ab initio computational chemistry calculations. Enthalpies of formation for CH_3SSOH, CH_3SS(=O)H, CH_3SS=O and CH_2SSOH are -38.46, -17.74. -17.02 and 7.17 kcal mol^{-1} respectively. The C--H Bond Energy of …

    njit Repository record

  16. Developing methods to construct ring pucker free energy hypersurfaces applied to the analysis of glycosidase enzyme catalytic mechanisms

    Barnett, Christopher BevanDepartment of Chemistry2010

    … with both Density Functional Theory RB3LYP/6-311++G** optimised structures and a Hartree-Fock free energy surface revealed that SCC-DFTB provides the best semi-empirical description of 5- and 6- membered carbohydrate ring deformation. This illustrates that necessary high energy ring …

    cape-town Repository record

  17. Conformational Behavior and Structural Parameters of Some Cyclic and Chain Molecules

    Sawant, Dattatray KisanUniversity of Missouri--Kansas City2017

    … structural parameters predicted from MP2(full)/6-311+G(d,p) calculations, adjusted r0 structural parameters have been obtained for the stable forms of some of the aforementioned molecules. Complete vibrational assignments are proposed for the stable conformers of each molecule. To support the …

    umkc Repository record

  18. Isomerization-Locked Alkene Analogues of Xaa–Pro Dipeptides in the Proteins Collagen and Bora

    Arcoria, Paul JosephVirginia Tech2022

    … analysis was conducted at the MP2/6-311+G(2d,p) level of theory to determine the viability of conformationally-locked halo-alkene isosteres. Fluoro-alkenes and chloro-alkenes were modeled at both the Gly–Pro and Pro–Pro (as a Pro–Hyp mimic) amide positions. Compared to the collagen …

    vt Repository record

  19. An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes

    Schultz, Spencer AlbertVirginia Tech2019

    Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and …

    vt Repository record

  20. The Electronic and Vibrational Spectroscopy of Matrix-Isolated Phthalocyanines – Experiment and Theory

    Murray, Ciaran AnthonyNational University of Ireland Maynooth2010

    … DFT utilizing the B3LYP hybrid functional and 6-311++G(2d,2p) basis set. The theoretical results for the lowest energy transition have been compared to experimental data and have been found to correctly predict many of the trends apparent for these molecules. One of the major discrepancies that …

    maynooth Repository record

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