Molecular structure and vibrational spectra of Irinotecan: A density functional theoretical study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.005 ◽

2012 ◽

Vol 98 ◽

pp. 1-6 ◽

Cited By ~ 11

Author(s):

P. Chinna Babu ◽

N. Sundaraganesan ◽

S. Sudha ◽

V. Aroulmoji ◽

E. Murano

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study

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An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.08.019 ◽

2008 ◽

Vol 70 (3) ◽

pp. 664-673 ◽

Cited By ~ 59

Author(s):

M. Kurt ◽

T.R. Sertbakan ◽

M. Özduran

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Density Functional Theory Calculations ◽

Functional Theory

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An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.03.050 ◽

2008 ◽

Vol 874 (1-3) ◽

pp. 159-169 ◽

Cited By ~ 25

Author(s):

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Acid Molecule ◽

Functional Theory ◽

Hartree Fock

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An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

10.1063/1.5033200 ◽

2018 ◽

Cited By ~ 6

Author(s):

Sudhir M. Hiremath ◽

C. S. Hiremath ◽

S. S. Khemalapure ◽

N. R. Patil

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Boronic Acid ◽

Density Functional ◽

Theoretical Study ◽

Density Functional Theory Calculations ◽

Functional Theory

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An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.10.004 ◽

2008 ◽

Vol 885 (1-3) ◽

pp. 28-35 ◽

Cited By ~ 78

Author(s):

Mehmet Karabacak ◽

Mehmet Çınar ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Hartree Fock

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Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.09.007 ◽

2011 ◽

Vol 78 (1) ◽

pp. 113-121 ◽

Cited By ~ 31

Author(s):

D. Sajan ◽

K. Udaya Lakshmi ◽

Y. Erdogdu ◽

I. Hubert Joe

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Theoretical Study

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Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

Homo Lumo

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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 ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Homo Lumo

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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 ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

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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 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 ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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