Study of Mechanism Keto-Enol Tautomerism (isomeric reaction) Structure Cyclohexanone by Using Ab initio Molecular Orbital and Density Functional Theory (DFT) Method with NBO Analysis

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

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Hydrogenation of aluminium hexamer: Ab initio molecular orbital theory and density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2008.10.033 ◽

2008 ◽

Vol 466 (4-6) ◽

pp. 116-121 ◽

Cited By ~ 22

Author(s):

Jerzy Moc

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Molecular Orbital Theory ◽

Density Functional Theory Study ◽

Orbital Theory ◽

Functional Theory

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N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

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A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity

Chemical Physics Letters ◽

10.1016/0009-2614(95)00541-b ◽

1995 ◽

Vol 240 (4) ◽

pp. 253-260 ◽

Cited By ~ 166

Author(s):

Thanh N. Truong ◽

Eugene V. Stefanovich

Keyword(s):

Density Functional Theory ◽

Solvent Effect ◽

Ab Initio ◽

Molecular Orbital ◽

Arbitrary Shape ◽

Density Functional ◽

New Method ◽

Functional Theory

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Intramolecular non-bonded interactions between oxygen and group VIA elements. An ab initio molecular orbital and density functional theory investigation of the structures of HX–CH2–CHO (X=S, Se and Te)

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00267-x ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 187-199 ◽

Cited By ~ 3

Author(s):

George D. Markham ◽

Cindy L. Bock ◽

Mendel Trachtman ◽

Charles W. Bock

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Functional Theory

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Ab initio Study of Configurational and Conformational Properties of Cyclodeca-1,2,4,6,7,9-Hexaene and Cyclodeca-1,2,4,6,8,9-Hexaene†

Journal of Chemical Research ◽

10.3184/030823403103174416 ◽

2003 ◽

Vol 2003 (7) ◽

pp. 384-385 ◽

Cited By ~ 2

Author(s):

Davood Nori-Shargh ◽

Nasrin Sarogh-Farahani ◽

Saeed Jameh-Bozorghi ◽

Farzad Deyhimi ◽

Mohammad-Reza Talei Bavil Olyai ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Ab Initio Study ◽

Functional Theory ◽

Conformational Properties

Ab initio molecular orbital and density functional theory (DFT) calculations, used to calculate the structure optimisation and configurational features of cyclodeca-1,2,4,6,7,9-hexaene (1) and cyclodeca-1,2,4,6,8,9-hexaene (2), showed that the important structures in compound 1 are: RZRZ ( D2 symmetry), RZSZ ( C2h symmetry) and for compound 2 are: RSZZ ( C1 symmetry), RRZZ ( C2 symmetry).

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