Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol

Journal of Raman Spectroscopy ◽

10.1002/jrs.2297 ◽

2009 ◽

Vol 40 (11) ◽

pp. 1551-1556 ◽

Author(s):

V. Krishnakumar ◽

N. Jayamani ◽

R. Mathammal ◽

K. Parasuraman

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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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 ◽

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

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 spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424618500591 ◽

2018 ◽

Vol 22 (09n10) ◽

pp. 771-776 ◽

Author(s):

Xin Chen ◽

Chiming Wang ◽

Yuxiang Chen ◽

Dongdong Qi ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Orbitals ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

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Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/04/398-408 ◽

2013 ◽

Vol 26 (4) ◽

pp. 398-408 ◽

Author(s):

Hui‐ling Gao ◽

Fang Chen ◽

Chun‐lei Wang ◽

Guo‐bing Wang ◽

Dong‐ming Chen

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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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 ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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Density functional theory calculations and vibrational spectra ofp-bromonitrobenzene

Journal of Raman Spectroscopy ◽

10.1002/jrs.2203 ◽

2009 ◽

Vol 40 (8) ◽

pp. 936-940 ◽

Author(s):

V. Krishnakumar ◽

N. Jayamani ◽

R. Mathammal

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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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 ◽

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

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Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2004.03.038 ◽

2005 ◽

Vol 61 (1-2) ◽

pp. 253-260 ◽

Author(s):

V. Krishnakumar ◽

R.John Xavier

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Hartree–Fock and density functional theory calculations of the molecular structure and the vibrational spectra of 2-tert-butyldithio-5-methyl-1,3,4-thiadiazole

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.12.030 ◽

2008 ◽

Vol 852 (1-3) ◽

pp. 87-92 ◽

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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Analytical potential energy function and vibrational spectra of OPSCN: density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.11.047 ◽

2004 ◽

Vol 676 (1-3) ◽

pp. 119-125

Author(s):

Abraham F. Jalbout ◽

Chia M. Chang ◽

M. Solimannejad

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Potential Energy Function ◽

Functional Theory ◽

Analytical Potential

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