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

Conformational Analysis ◽

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 ◽

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 ◽

Normal Coordinate ◽

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 ◽

Applications of Molecular Spectroscopy to Current Research in the Chemical and Biological Sciences ◽

Conformational Analysis of Molecules: Combined Vibrational Spectroscopy and Density Functional Theory Study

10.5772/64452 ◽

2016 ◽

Author(s):

Partha P. Kundu ◽

Chandrabhas Narayana

Keyword(s):

Conformational Analysis ◽

Vibrational Spectroscopy ◽

Density Functional ◽

ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

Langmuir ◽

10.1021/la303111a ◽

2012 ◽

Vol 28 (41) ◽

pp. 14573-14587 ◽

Cited By ~ 88

Author(s):

James D. Kubicki ◽

Kristian W. Paul ◽

Lara Kabalan ◽

Qing Zhu ◽

Michael K. Mrozik ◽

...

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.02.052 ◽

2005 ◽

Vol 62 (4-5) ◽

pp. 931-939 ◽

Cited By ~ 27

Author(s):

V. Krishnakumar ◽

R. John Xavier ◽

T. Chithambarathanu

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Vibrational Modes ◽

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 ◽

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.063 ◽

2008 ◽

Vol 70 (5) ◽

pp. 991-996 ◽

Cited By ~ 29

Author(s):

V. Krishnakumar ◽

N. Prabavathi ◽

S. Muthunatesan

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Vibrational Modes ◽

Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Cited By ~ 16

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

Homo Lumo

ChemInform Abstract: Molecular Structure and Vibrational Spectra of 9-Fluorenone Density Functional Theory Study.

ChemInform ◽

10.1002/chin.199713014 ◽

2010 ◽

Vol 28 (13) ◽

pp. no-no

Author(s):

S. Y. LEE ◽

B. H. BOO

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽