Computational Studies on Molecular Structure and Vibrational Spectra of an Organic Molecule 2-(2,4-Dimethyl Pyrrolyl) Benzothiazole Using Density Functional Theory

Author(s):

Yugal Khajuria ◽

Surbhi Sharma ◽

Ujval Gupta ◽

Satishwer Singh ◽

. Kamni

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Organic Molecule ◽

Computational Studies ◽

Computational Studies on Molecular Structure and Vibrational Spectra of an Organic Molecule 2-Acetylamino-Benzoic Acid Using Density Functional Theory

Materials Focus ◽

10.1166/mat.2015.1270 ◽

2015 ◽

Vol 4 (5) ◽

pp. 385-391 ◽

Author(s):

Yugal Khajuria ◽

. MeeraMahajan ◽

Ujval Gupta ◽

Satishwer Singh ◽

. Kamni

Keyword(s):

Molecular Structure ◽

Benzoic Acid ◽

Vibrational Spectra ◽

Density Functional ◽

Organic Molecule ◽

Computational Studies ◽

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Homo Lumo

Study of vibrational spectra, normal coordinate analysis and molecular structure of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.120 ◽

2014 ◽

Vol 121 ◽

pp. 420-429 ◽

Cited By ~ 12

Author(s):

S. Muthu ◽

A. Prabakaran

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

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 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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 ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Functional Theory ◽

The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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 ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory Investigations on Vibrational Spectra, Molecular Structure, and Properties of the L-Serine, L-Cysteine, and L-Aspartic Acid Molecules

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201600810 ◽

2017 ◽

Vol 64 (5) ◽

pp. 503-521 ◽

Author(s):

Abbassia Lazreg ◽

Ilham Naoual Taleb-Mokhtari ◽

Noureddine Yousfi ◽

Majda Sekkal-Rahal

Keyword(s):

Molecular Structure ◽

Aspartic Acid ◽

Vibrational Spectra ◽

Density Functional ◽

Structure And Properties ◽

Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-O-methylhydroxylamin by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.02.080 ◽

2005 ◽

Vol 730 (1-3) ◽

pp. 105-109 ◽

Author(s):

Y. Atalay ◽

D. Avcı ◽

A. Başoğlu ◽

A. Öztürk

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.08.066 ◽

2015 ◽

Vol 137 ◽

pp. 412-422 ◽

Cited By ~ 3

Author(s):

P.P. Moorthi ◽

S. Gunasekaran ◽

S. Swaminathan ◽

G.R. Ramkumaar

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Density Functional ◽