Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree–Fock theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.02.030 ◽

2010 ◽

Vol 948 (1-3) ◽

pp. 102-107 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Organic Compounds ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

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FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.11.013 ◽

2008 ◽

Vol 71 (1) ◽

pp. 59-67 ◽

Author(s):

M.K. Subramanian ◽

P.M. Anbarasan ◽

V. Ilangovan ◽

S. Moorthy Babu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Ft Ir ◽

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Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.480671 ◽

2000 ◽

Vol 112 (3) ◽

pp. 1178-1191 ◽

Author(s):

G. Scalmani ◽

J. L. Brédas ◽

V. Barone

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Density Functional ◽

Ab Initio Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Gas Phase Structure

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An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.03.050 ◽

2008 ◽

Vol 874 (1-3) ◽

pp. 159-169 ◽

Author(s):

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Acid Molecule ◽

Functional Theory ◽

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An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.10.004 ◽

2008 ◽

Vol 885 (1-3) ◽

pp. 28-35 ◽

Author(s):

Mehmet Karabacak ◽

Mehmet Çınar ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

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Ab initio and density functional theory studies of the structure, gas-phase acidity and aromaticity of tetraselenosquaric acid

Chinese Journal of Chemistry ◽

10.1002/cjoc.20000180603 ◽

2010 ◽

Vol 18 (6) ◽

pp. 808-814 ◽

Author(s):

Li-Xin Zhou

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Functional Theory ◽

Gas Phase Acidity

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Theoretical Study of Stability, Tautomerism, Equilibrium Constants (pKT) of 2-Thiouracil in Gas Phase and Different Solvents (Water and Acetonitrile) by the Density Functional Theory Method

American Chemical Science Journal ◽

10.9734/acsj/2013/2905 ◽

2013 ◽

Vol 3 (2) ◽

pp. 137-150 ◽

Author(s):

N. Babu

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Theoretical Study ◽

Equilibrium Constants ◽

Density Functional Theory Method ◽

Theory Method ◽

Functional Theory ◽

The Density Functional Theory

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Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate

The Journal of Physical Chemistry A ◽

10.1021/jp0613081 ◽

2006 ◽

Vol 110 (22) ◽

pp. 7178-7188 ◽

Author(s):

Theo Kurtén ◽

Markku R. Sundberg ◽

Hanna Vehkamäki ◽

Madis Noppel ◽

Johanna Blomqvist ◽

...

Keyword(s):

Density Functional Theory ◽

Sulfuric Acid ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Hydrogen Sulfate ◽

Functional Theory ◽

Ammonium Hydrogen ◽

Ammonium Hydrogen Sulfate

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ChemInform Abstract: Stable Carbocations. Part 300. 13C NMR Spectroscopic and Density Functional Theory (DFT), ab initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions).

10.1002/chin.199702036 ◽

2010 ◽

Vol 28 (2) ◽

pp. no-no

Author(s):

G. K. S. PRAKASH ◽

G. RASUL ◽

G. LIANG ◽

G. A. OLAH

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

13C Nmr ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Oxocarbenium Ions

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Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.01.037 ◽

2008 ◽

Vol 71 (3) ◽

pp. 760-765 ◽

Author(s):

Yusuf Atalay ◽

Davut Avcı ◽

Adil Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Chemical Shift ◽

Ab Initio ◽

Density Functional ◽

Chemical Shift Assignments ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Density functional tight binding: values of semi-empirical methods in an ab initio era

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00908h ◽

2014 ◽

Vol 16 (28) ◽

pp. 14368-14377 ◽

Author(s):

Qiang Cui ◽

Marcus Elstner

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Tight Binding ◽

Empirical Methods ◽

Functional Theory ◽

Hartree Fock ◽

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals.

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