Log in

Relevant bibliographies by topics / B3LYP/6-31G*

Contents

Journal articles
Dissertations / Theses
Conference papers

Academic literature on the topic 'B3LYP/6-31G*'

Author: Grafiati

Published: 4 June 2021

Last updated: 8 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'B3LYP/6-31G*.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "B3LYP/6-31G*"

1

POOLMEE, P., and S. HANNONGBUA. "THEORETICAL INVESTIGATION ON ENERGY GAP OF FLUORENE-THIOPHENE COPOLYMER." Journal of Theoretical and Computational Chemistry 03, no. 04 (2004): 481–89. http://dx.doi.org/10.1142/s0219633604001227.

Full text

Abstract:

In this work, HOMO-LUMO energy gap and the lowest excitation energy of poly [2,7-(9,9-dihexylfluorene)-co-alt-2,5-(decylthiophene) were performed by different methods. The obtained results indicate that TDDFT(B3LYP/6-31G*)//B3LYP/6-31G* calculations can be useful to provide reliable energetic and structural results of this polymer. The HOMO-LUMO predictions were not accurately obtained as compared to the experimental results. The inverse chain length approximation by using TDDFT(B3LYP/6-31G*)//B3LYP/6-31G* calculations provides energy gap of 2.50 eV, which is in an excellent agreement with the

APA, Harvard, Vancouver, ISO, and other styles

2

Pantazis, Dimitrios A., Athanassios C. Tsipis, and Constantinos A. Tsipis. "Theoretical Study on the Mechanism of Reaction of Ground-State Fe Atoms with Carbon Dioxide." Collection of Czechoslovak Chemical Communications 69, no. 1 (2004): 13–33. http://dx.doi.org/10.1135/cccc20040013.

Full text

Abstract:

Density functional calculations at the B3LYP level of theory, using the 6-31G(d) and 6-311+G(3df) basis sets, provide a satisfactory description of the geometric and energetic reaction profile of the Fe + CO2 → FeO + CO reaction. The reaction is predicted to be endothermic by 23.24 kcal/mol at the B3LYP/6-311+G(3df)//B3LYP/6-31G(d) level of theory and to proceed by formation of either a Fe(η2-OCO) or a Fe(η3-OCO) intermediate. The Fe(η2-OCO) intermediate in the 5A' ground state is weakly bound with respect to Fe(5D) and CO2 dissociation products by 0.78 (2.88) kcal/mol at the B3LYP/6-31G(d) (B

APA, Harvard, Vancouver, ISO, and other styles

3

French, A. D., A. M. Kelterer, G. P. Johnson, and M. K. Dowd. "B3LYP/6-31G ∗ , RHF/6-31G ∗ and MM3 heats of formation of disaccharide analogs." Journal of Molecular Structure 556, no. 1-3 (2000): 303–13. http://dx.doi.org/10.1016/s0022-2860(00)00648-7.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Slanina, Zdenĕk, Olga V. Boltalina, Kaoru Kobayashi, and Shigeru Nagase. "B3LYP/6‐31G* Computations of C60F36(g) Isomers." Fullerenes, Nanotubes and Carbon Nanostructures 12, no. 3 (2004): 691–95. http://dx.doi.org/10.1081/fst-200029529.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Alvarez, Maria, Edgardo Saavedra, Mónica Olivella, Fernando Suvire, Miguel Zamora, and Ricardo Enriz. "Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl." Open Chemistry 10, no. 1 (2012): 248–55. http://dx.doi.org/10.2478/s11532-011-0136-1.

Full text

Abstract:

AbstractThe multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their relative stability, and the Transition State (TS) structures involved in the conformational interconversion pathways were analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) and MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric cis-cis-cis crown conformation as the energetically preferred form for this compound, which is

APA, Harvard, Vancouver, ISO, and other styles

6

Pye, Cory C., Daniel C. M. Whynot, Christopher R. Corbeil, and Darren J. W. Mercer. "Desymmetrization in geometry optimization: application to an ab initio study of copper(I) hydration." Pure and Applied Chemistry 92, no. 10 (2020): 1643–54. http://dx.doi.org/10.1515/pac-2019-1118.

Full text

Abstract:

AbstractGroup theoretical arguments are used to find the subgroup corresponding to symmetry reduction along a particular irreducible representation of a group. The results are used to guide the search for stationary points on the potential energy surface of hydrated copper(I) ion at the HF/6-31G∗, HF/6-31+G∗, HF/6-311+G∗, MP2/6-31G∗, MP2/6-31+G∗, MP2/6-311+G∗, B3LYP/6-31G∗, B3LYP/6-31+G∗, and B3LYP/6-311+G∗ levels. The better levels give the most stable coordination number of two. The effect of desymmetrization on the Cu-O distances and stretching frequencies has been examined.

APA, Harvard, Vancouver, ISO, and other styles

7

Hamzehloueian, Mahshid, Yaghoub Sarrafi, and Zahra Aghaei. "An experimental and theoretical study on the regioselective synthesis of a new class of spiropyrrolothiazoles with quinoxaline motifs via a 1,3-dipolar cycloaddition reaction. An evaluation of DFT methods." RSC Advances 5, no. 93 (2015): 76368–76. http://dx.doi.org/10.1039/c5ra14071d.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Toh, Pek Lan, Montha Meepripruk, Lee Sin Ang, Shukri Sulaiman, and Mohamed Ismail Mohamed-Ibrahim. "First Principles Study on the Stability and Electronic Structures of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde." Applied Mechanics and Materials 855 (October 2016): 31–36. http://dx.doi.org/10.4028/www.scientific.net/amm.855.31.

Full text

Abstract:

The molecular structures and electronic properties of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde, C10H4Cl2O3 have been studied using Density Functional Theory (DFT) method. The calculation of geometry optimization was conducted to find the local energy minimum of C10H4Cl2O3 molecular system. The equilibrium geometries were used to determine the HOMO-LUMO gaps, Mulliken atomic charges, and other electronic structures of C10H4Cl2O3. The significant findings from DFT/B3LYP functional within the basis sets of 6-31G**, 6-31++G**, 6-311G**, and 6-311++G** show that the optimized geometries of C10

APA, Harvard, Vancouver, ISO, and other styles

9

Lewars, E. "Orthogonene: A computational study of a strongly twisted alkene." Canadian Journal of Chemistry 81, no. 10 (2003): 1119–25. http://dx.doi.org/10.1139/v03-150.

Full text

Abstract:

The strongly twisted (calculated dihedral angle 84°) alkene orthogonene (tetracyclo[8,2,2,02,7,03,10]tetradecene-2(3)) was studied at the DFT (B3LYP/6-31G*) and ab initio (HF/6-31G* and MP2(fc)/6-31G*) levels with a view to exploring the question of how realistic a synthetic objective it is, particularly in view of the fact that an attempt was made to synthesize it. Orthogonene is a relative minimum on the potential energy surface at the B3LYP/6-31G* and MP2(fc)/6-31G* levels, but is predicted to have a very low barrier (1.2 kJ mol1 from the B3LYP calculations) to rearrangement by a 1,2-carbo

APA, Harvard, Vancouver, ISO, and other styles

10

Irfan, Ahmad. "First principle investigations to enhance the charge transfer properties by bridge elongation." Journal of Theoretical and Computational Chemistry 13, no. 02 (2014): 1450013. http://dx.doi.org/10.1142/s0219633614500138.

Full text

Abstract:

The ground-state geometries of 2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4) derivatives have been optimized by using density functional theory (DFT) at B3LYP/6-31G** level of theory. The effect of bridge has been investigated on the electronic and charge transfer properties. The distortion between triphenylamine unit and acceptor moieties revealed there would be recombination barrier. The excitation energies have been computed by time dependent DFT at PCM-CAM-B3LYP/6-31G** and PCM-LC-BLYP/6-31G** level of theories. The absorption spectrum of TC4 computed at PCM

APA, Harvard, Vancouver, ISO, and other styles

More sources

Dissertations / Theses on the topic "B3LYP/6-31G*"

1

Bishop, Sophie. "L’impact de l’unité centrale sur les propriétés optoélectroniques d’imino-thiophènes électrochromes : s ynthèse et caractérisation." Thèse, 2013. http://hdl.handle.net/1866/11735.

Full text

APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "B3LYP/6-31G*"

1

Babkov, Lev M., Jan Baran, Nadejda A. Davydova, A. Pietraszko, and Kirill E. Uspenskiy. "Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method." In SPIE Proceedings, edited by Vladimir L. Derbov, Leonid A. Melnikov, and Lev M. Babkov. SPIE, 2006. http://dx.doi.org/10.1117/12.696914.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Sousa Neto, Lourival Rodrigues de, Roberto Ribeiro Faria, Victor de Sousa Batista, Keli Cristina Barbosa dos Reis, and Eduardo de Faria Franca. "Implementação dos parâmetros da quitosana no campo de força OPLS-AA para simulações da quitosana por dinâmica molecular." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020174.

Full text

Abstract:

In this work, the molecular dynamics of the finite biopolymer of chitosan in the force field OPLS-AA was made. DFT calculations for structural optimization were performed in the ORCA program with the B3LYP functional and 6-31G base function. The partial atomic charges of Chitosan were obtained by the RESP methodology. The molecular structure of chitosan was structurally evaluated in terms of RMSD and ring overlap. A comparison between the chitosan parameters in OPLS-AA and GROMOS53a6 force-field indicated that in OPLS-AA energy and structural stability are achieved more quickly. The results ob

APA, Harvard, Vancouver, ISO, and other styles

3

Yanagida, Shozo, and Takeko Matsumura. "Quantum chemistry molecular modeling for radio-frequency and microwave- frequency thermo-upconversion heating of metal oxides of NiO and Fe2O3." In Ampere 2019. Universitat Politècnica de València, 2019. http://dx.doi.org/10.4995/ampere2019.2019.10234.

Full text

Abstract:

Under irradiance of 1kW-MW, nickel oxide (Ni(II)O, 25 gr)) can heat up to 1,300°C in 6 min, while ferric oxide (Fe(III)2O3, 25gr) up to 88°C in 30 min. Since Ni(II) and Fe(III) have unpaired electron (spin) of respective 2 and 5, the big difference in the MW heating speed must be explained by thermo-upconversion mechanism as recently verified for quick MW heating of water clusters.1) MW heating power by magnetic loss factor of magnetic metal oxides with unpaired electron, i.e., spin dcould not rationalize such heating-speed and temperature difference. Density functional theory-based molecular

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!