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

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate ◽

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.077 ◽

2014 ◽

Vol 122 ◽

pp. 375-386 ◽

Cited By ~ 6

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

Jayakumary Isac

Keyword(s):

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate ◽

Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2016.02.013 ◽

2016 ◽

Vol 184 ◽

pp. 65-71 ◽

Cited By ~ 7

Author(s):

Sayyed Faramarz Tayyari ◽

Mahboobeh Gholamhoseinpour ◽

Saeedreza Emamian ◽

Robert Erik Sammelson

Keyword(s):

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Normal Coordinate ◽

Density functional theory study of vibrational spectra. 4. Comparison of experimental and calculated frequencies of all-trans-1,3,5,7-octatetraene — The end of normal coordinate analysis?

Vibrational Spectroscopy ◽

10.1016/0924-2031(96)00007-0 ◽

1996 ◽

Vol 12 (1) ◽

pp. 73-79 ◽

Cited By ~ 12

Author(s):

Xuefeng Zhou ◽

Susan J. Mole ◽

Ruifeng Liu

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Normal Coordinate ◽

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

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 ◽

Hartree Fock

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 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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 ◽

Hartree Fock

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 ◽

Cited By ~ 1

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 ◽

Vibrational spectra and potential energy distributions for 4,5-dichloro-3-hydroxypyridazine by density functional theory and normal coordinate calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2004.08.027 ◽

2005 ◽

Vol 61 (11-12) ◽

pp. 2526-2532 ◽

Cited By ~ 6

Author(s):

V. Krishnakumar ◽

R. Ramasamy

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate ◽

Energy Distributions ◽