Vibrational spectra and assignments of 3-aminobenzyl alcohol by ab initio Hartree–Fock and density functional method

N. Sundaraganesan; B. Anand; C. Meganathan; B. Dominic Joshua; H. Saleem

doi:10.1016/j.saa.2007.03.031

Vibrational spectra and assignments of 3-aminobenzyl alcohol by ab initio Hartree–Fock and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.03.031 ◽

2008 ◽

Vol 69 (1) ◽

pp. 198-204 ◽

Cited By ~ 26

Author(s):

N. Sundaraganesan ◽

B. Anand ◽

C. Meganathan ◽

B. Dominic Joshua ◽

H. Saleem

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Hartree Fock ◽

Vibrational Spectra And Assignments

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Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.040 ◽

2007 ◽

Vol 67 (3-4) ◽

pp. 830-836 ◽

Cited By ~ 19

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

B. Anand ◽

B. Dominic Joshua ◽

Christine Lapouge

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods ◽

Vibrational Spectra And Assignments

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Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.03.019 ◽

2008 ◽

Vol 71 (3) ◽

pp. 1134-1139 ◽

Cited By ~ 66

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

B. Dominic Joshua ◽

P. Mani ◽

A. Jayaprakash

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Ab Initio Hf

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Vibrational spectra and assignments of 5-amino-2-chlorobenzoic acid by ab initio Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.03.008 ◽

2007 ◽

Vol 66 (2) ◽

pp. 381-388 ◽

Cited By ~ 44

Author(s):

N. Sundaraganesan ◽

B. Dominic Joshua ◽

K. Settu

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Chlorobenzoic Acid ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods ◽

Vibrational Spectra And Assignments

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Determination of The Optical Constants of Ethene-1,1,2,2-Tetrayltetramethylene Tetrahiocyanate By Hartree-Fock And Density Functional Method (B3LYP)

10.1063/1.2733418 ◽

2007 ◽

Author(s):

Adil Başoǧlu ◽

Davut Avci ◽

Yusuf Atalay

Keyword(s):

Density Functional ◽

Optical Constants ◽

Density Functional Method ◽

Functional Method ◽

Hartree Fock ◽

Density Functional Method B3lyp

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Molecular structure and vibrational spectra of 4-phenylsemicarbazide by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.03.054 ◽

2011 ◽

Vol 994 (1-3) ◽

pp. 379-386 ◽

Cited By ~ 14

Author(s):

Ö. Dereli ◽

S. Sudha ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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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 ◽

Cited By ~ 25

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 ◽

Hartree Fock

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Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.06.026 ◽

2013 ◽

Vol 1049 ◽

pp. 220-226 ◽

Cited By ~ 13

Author(s):

E. Karakaş Sarıkaya ◽

Ö. Dereli ◽

Y. Erdoğdu ◽

M.T. Güllüoğlu

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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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 ◽

Cited By ~ 3

Author(s):

M Kurt ◽

M Yurdakul ◽

Ş Yurdakul

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Structures and properties of vitamin K and its radical anion predicted by a hybrid Hartree-Fock/density functional method

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)90363-8 ◽

1997 ◽

Vol 392 ◽

pp. 1-11 ◽

Cited By ~ 10

Author(s):

Anthony K. Grafton ◽

Scott E. Boesch ◽

Ralph A. Wheeler

Keyword(s):

Vitamin K ◽

Radical Anion ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Hartree Fock ◽

Structures And Properties

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The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.12.037 ◽

2014 ◽

Vol 123 ◽

pp. 230-240 ◽

Cited By ~ 6

Author(s):

E. Elamurugu Porchelvi ◽

S. Muthu

Keyword(s):

Ab Initio ◽

Density Functional ◽

Function Analysis ◽

Density Functional Method ◽

Functional Method ◽

Fukui Function ◽

First Order ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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