Molecular structure, NMR and vibrational spectral analysis of 2,4-difluorophenol by ab initio HF and density functional theory

Journal of Raman Spectroscopy ◽

10.1002/jrs.2315 ◽

2009 ◽

Vol 40 (11) ◽

pp. 1657-1663 ◽

Author(s):

M. K. Subramanian ◽

P. M. Anbarasan ◽

S. Manimegalai

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Spectral Analysis ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

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Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.12.005 ◽

2011 ◽

Vol 78 (2) ◽

pp. 732-739 ◽

Author(s):

G. Shakila ◽

S. Periandy ◽

S. Ramalingam

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

B3lyp Calculations ◽

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Molecular structure, vibrational spectra, NBO analysis and molecular packing prediction of 3-nitroacetanilide by ab initio HF and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.005 ◽

2014 ◽

Vol 118 ◽

pp. 503-509 ◽

Author(s):

Xiao-Hong Li ◽

Tong-Wei Li ◽

Wei-Wei Ju ◽

Yong-Liang Yong ◽

Xian-Zhou Zhang

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

Molecular Packing ◽

Functional Theory ◽

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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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Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00605-8 ◽

1999 ◽

Vol 488 (1-3) ◽

pp. 21-28 ◽

Author(s):

Wei-Liang Zhu ◽

Hua-Liang Jiang ◽

Jian-De Gu ◽

Jian-Zhong Chen ◽

Jing-Kang Shen ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Frequency ◽

Density Functional ◽

Huperzine A ◽

Functional Theory ◽

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Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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Vibrational spectral investigation, NBO, first hyperpolarizability and UV–Vis spectral analysis of 3,5-dichlorobenzonitrile and m-bromobenzonitrile by ab initio and density functional theory methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.028 ◽

2015 ◽

Vol 136 ◽

pp. 234-246 ◽

Author(s):

J. Senthil kumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Density Functional Theory ◽

Spectral Analysis ◽

Ab Initio ◽

Density Functional ◽

Spectral Investigation ◽

First Hyperpolarizability ◽

Functional Theory

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Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.022 ◽

2010 ◽

Vol 980 (1-3) ◽

pp. 230-244 ◽

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Erol Taşal ◽

Cemil Öğretir

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Functional Theory ◽

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Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

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Molecular structure and vibrational spectra of 4-tert-butylpyridine by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.136 ◽

2003 ◽

Vol 663 (1-3) ◽

pp. 127-134 ◽

Author(s):

M Kurt ◽

M Yurdakul ◽

Ş Yurdakul

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

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 ◽

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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