NDLTD logo NDLTD Union Catalog and Global ETD Search

Global ETD Search

Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.

Results

Showing 1 to 20 of 22 for “"6-31+G*"”.

  1. Mechanisms of Methoxide Ion Substitution and Acid- Catalyzed Z/E Isomerization of N-Methoxyimines

    Dolliver, Debra D.University of North Texas2001

    … = -9.9 eu for 2e. Ab initio calculations (HF/6-31+G*, MP2/6-31+G*//HF/6-31+G*, B3LYP/6- 31+G*//HF/6-31+G*, HF-SCIPCM/6-31+G*//HF/6-31+G*) were performed to define the reaction surface. These calculations demonstrate a relatively large barrier for nucleophilic attack in relation to halogen loss …

    unt Repository record

  2. Towards the Design of Carnitine Acyltransferase Inhibitors: Modeling the Conformational Behavior of (<em>R</em>)-Carnitine, (<em>R</em>)-Acetylcarnitine, Morpholinium rings, and 2-Oxo-1,3,6-dioxazaphosphacinium rings

    Rosas-Garcia, Victor ManuelVirginia Tech1997

    … hydrolysis. Ab initio calculations at the RHF/6-31G* level for the carnitines and the cholines, and RHF/6-31+G for the propanoates, were done to calibrate the quality of the AM1 results for both the gas phase and in solution. The calculations in the gas phase involved full optimization of the …

    vt Repository record

  3. Molecular modeling of sigma 1 and sigma 2 receptor ligands: pharmacophore development and comparison using discotech and bioactivity prediction comparison of ab initio and density functional comfa studies for spiro and other receptor ligands

    Kardos, Lisa M.

    … and density functional calculation methods H F/6-31 G* and B3LY P/6-31 G* prior to model development. These calculations determine the geometry optimization and electrostatic charges for each molecule. CoM FA studies, utilizing SY BY L-X 2. 1, are performed for 41 sigma 1 receptor l igands using …

    njit Repository record

  4. Thermochemistry of fluorinated aldehydes and corresponding radicals;thermochemistry and kinetics of diethyl ether and ethyl oxirane relative to reactions under atmospheric and combustion conditions

    Purnell, Douglas Lee, Jr.

    … and M06-2X, [omega]B97X, B3-LYP with basis set 6-31G+ (d,p) and 6-31G++(d,p) calculation methods. Structures, moments of inertia, vibrational frequencies, and internal rotor potentials are calculated for contributions to entropies and heat capacities. Kinetic rate parameters are calculated for …

    njit Repository record

  5. Thermochemical properties, bond energies and internal rotor potentials in methyl ethyl sulfide and oxygenated sulfur hydrocarbons intermediates for modeling its combustion and atmospheric chemistry

    Song, Guanghui

    … are determined using Density Functional B3LYP/6-31G (d,p) and B3LYP/6-31+G(2d,p) together with the higher level composite CBS-QB3. Enthalpies of formation (Hf) for stable species are calculated in the levels of B3LYP/6-31G (d,p), B3LYP/6-31+G(2d,p) and CBS-QB3 using work reactions that are …

    njit Repository record

  6. Computational and Spectroscopic Determination of Lithiated Benzylic Nitriles in THF/HMPA Solution

    Harmon, Henry JasonVirginia Tech2008

    … exchange rate in low dielectric media, new 7Li, 31P, and 15N NMR spectroscopic evidence (with support from computational modeling) lead us to amend our previous assessments and propose that lithiated arylacetonitriles adopt an aggregated triple-ion structure in THF/hexane with sub-stoichiometric …

    vt Repository record

  7. Theoretical Study on the Mechanism of Removing Nitrogen Oxides using Isocyanic Acid.

    Nowroozi-Isfahani, Taraneh2001

    … mechanisms. Density Functional Theory (B3LYP/6-31 G**) calculations using Gaussian 98<sup>3</sup> were made in order to study the relative energies of all species and to predict the energy barrier of each elementary step. As a consequence of our study, there are two more sets of reaction …

    etsu Repository record

  8. Reaktive organische und anorganische Systeme mit Gruppe 14 Elementen: eine computerchemische Analyse

    Bruhn, TorstenUniversität Oldenburg

    … and Ge4R6 isomers is performed with B3LYP/6-31G(d). The results show a great influence of the substituent R on the relative energies of these isomers. The addition of germylenes to diacetylenes can result in two products. Depending on the substituents at the carbene analogon the addition …

    oldenburg Repository record

  9. Kinetics of HO2 abstraction of H atoms from hydrocarbons and thermochemical properties of urethane monomers and radicals

    Shah, Rajul

    … frequencies are determined at the B3LYP/6-3111G(d,p) density functional level. The S _{298} and C_p(T) values (300<=T/K<=1500) from vibrational, translational, and external rotational contributions are calculated using statistical mechanics based on the vibrational frequencies and …

    njit Repository record

  10. A computational study of acidic Ionic Liquids for cellobiose hydrolysis in ionic liquids

    Nel, Jessica LiséDepartment of Chemistry2019

    … a DLPNO-CCSD(T)/ccpVTZ//TPSS/def2-TZVP [M05-2X/6-31+G** (SMD)] proton exchange cycle, was established through benchmarking for the prediction of Brønsted acid-functionalised ionic liquid pKa values in ionic liquids. The sulfonyl-functionalised acidic IL was shown to be the most acidic IL resulting …

    cape-town Repository record

  11. 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

    … functional and basis set combination, B3LPY/6-31+G*. For all three ionomers, the predicted vibrational transitions were affected by changes in both the conformer and solvation method with water being used as the solvent. Despite the noted changes, both vibrational transitions were determined to …

    vt Repository record

  12. 2-acilaminoacritlatos en cicloadiciones [2+2]: síntesis de alfa, beta-C4Ser

    Canal González, NoeliaUniversidad de La Rioja (España)2004

    … teoría B3LYP, junto con el conjunto de bases 6-31-G*, se ha podido proponer que la reacción transcurre a través de un intermedio iónico que conecta los reactivos con el ciclobutano, a través de dos estados de transición. Se ha comprobado que la reacción entre 2-acetamidoacrilato de metilo y …

    dialnet Repository record

  13. Química organometálica en disolución acuosa: Estudio teórico de reacciones catalizadas por molibdenos y complejos de paladio

    Tilvez Marrugo, Elkin Alberto2014

    … además la base de Pople de calidad doble-zeta 6-31+G* para los átomos no metálicos, en combinación con los pseudopotenciales relativistas LANL2DZ para los átomos metálicos. El medio acuoso ha sido representado mediante el modelo continuo PCM, u ocasionalmente PB, y un modelo discreto-PCM que …

    oviedo Repository record

  14. Thermochemistry and bond energies of nitro -alkanes, -alkenes, -carbonyls and corresponding nitrites

    Snitsiriwat, Surawee

    … 5000K) are calculated at the individual B3LYP/6-31G(d,p), B3LYP /6-31+G(2d,2p) and composite CBS-QB3 levels. Potential energy barriers for the internal rotations have been computed at the B3LYP/6-31G(d, p) level of theory and the lower barrier contributions are incorporated into entropy and heat …

    njit Repository record

  15. Thermochemical properties of c3 to c5 unsaturated carbonyl alkenes: enthalpies of formation, entropy, heat capacity, bond enthalpy

    Jian, Ruiqi

    … and their carbon centered radicals at B3LYP/6-31g(d,p), CBS-QB3 and M062X/6-31+G(d,p) theory levels by using the isodesmic reactions approach. Entropy(S ) and heat capacities (Cp(T)), and the contributions from vibrational, translational and external rotational are calculated using the …

    njit Repository record

  16. Computational thermochemistry of hydrocarbons, oxygenates, cyclic alkanes, and furans

    Hudzik, Jason Michael

    … using work reactions with the B3LY P (6-31 G(d,p) and 6-311G(2d,2p) basis sets), CBS-QB3, and G3MP2B3 calculation methods. Structures, moments of inertia, vibrational frequencies, and internal rotor potentials are calculated for contributions to entropies and heat capacities. Kinetic rate …

    njit Repository record

  17. The Characterization of Glycosaminoglycans and Metallic Dianions in the Gas Phase

    Taylor, C JUniversity of York2010

    … M05-2X and MP2 calculations using the 6-31++G** basis set. This method was used to explore the preferred low energy structures of this highly flexible sulphated sugar around the 1C4, 4C1, 2S0 and 1S5 sugar ring conformations and to assess the suitability of the various methods for …

    whiterose Repository record

  18. 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

  19. Towards Combined Computational and Experimental Studies on Toxicity of Silver Nanoparticles

    Ubaldo, Pamela Cabalu2015

    … of CP-PAHs were implemented using the 6-311g (d,p) basis set and tetrahydrofuran (THF) as solvent. These two developed computational methods were tested on a group of methyl triphenyl amine (MTPA) derivatives with available experimental data for HOMO, LUMO, ΔEgap and absorption spectra …

    siu-theses Repository record

  20. Understanding the ATP hydrolysis mechanism in myosin using computer simulation techniques

    Schwarzl, Sonja M.Universität Heidelberg

    … Hartree-Fock calculations with 3-21G(d) and 6-31G(d,p) basis sets, followed by point energy calls using density-functional theory B3LYP/6-31+G(d,p). Despite the inaccuracies inherent in this method, the present calculations currently represent the most accurate QM/MM theoretical investigation …

    heid-diss Repository record

Page 1 of 2