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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2010.11.027
◽
2011
◽
Vol 78
(2)
◽
pp. 582-589
◽
Cited By ~ 26
Author(s):
Akhil R. Krishnan
◽
H. Saleem
◽
S. Subashchandrabose
◽
N. Sundaraganesan
◽
S. Sebastain
Keyword(s):
Molecular Structure
◽
Density Functional
◽
Density Functional Method
◽
Nbo Analysis
◽
Functional Method
◽
Ft Ir
◽
Ft Raman
Download Full-text
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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman),UV-Vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 2,6-dichloropyrazine by ab inito HF and density functional method
The Journal of Atomic and Molecular Sciences
◽
10.4208/jams.012712.031412a
◽
2013
◽
Vol 4
(1)
◽
pp. 1-17
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Keyword(s):
Molecular Structure
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First Order
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Homo And Lumo
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Ft Ir
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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV–vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2011.09.069
◽
2012
◽
Vol 86
◽
pp. 159-173
◽
Cited By ~ 53
Author(s):
K. Chaitanya
Keyword(s):
Molecular Structure
◽
Density Functional
◽
Density Functional Method
◽
Nbo Analysis
◽
Functional Method
◽
First Order
◽
Homo And Lumo
◽
Ft Ir
◽
Ab Initio Hf
◽
Ft Raman
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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 3,5-dimethylbenzophenone by ab inito HF and density functional method
The Journal of Atomic and Molecular Sciences
◽
10.4208/jams.042611.051411a
◽
2011
◽
Vol 3
(1)
◽
pp. 1-22
◽
Cited By ~ 5
Author(s):
K. Chaitanya
◽
C. Santhamma
◽
K. V. Prasad
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V. Veeraiah
Keyword(s):
Molecular Structure
◽
Density Functional
◽
Density Functional Method
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Nbo Analysis
◽
Functional Method
◽
First Order
◽
Homo And Lumo
◽
Ft Ir
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Ab Inito
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Ft Raman
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Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2017.07.029
◽
2018
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Vol 188
◽
pp. 382-393
◽
Cited By ~ 27
Author(s):
Tintu K. Kuruvilla
◽
Johanan Christian Prasana
◽
S. Muthu
◽
Jacob George
◽
Sheril Ann Mathew
Keyword(s):
Density Functional
◽
Density Functional Method
◽
Docking Study
◽
Nbo Analysis
◽
Functional Method
◽
Molecular Docking Study
◽
Raman Study
◽
Ft Ir
◽
Homo Lumo
◽
Ft Raman
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FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method
Journal of Molecular Structure
◽
10.1016/j.molstruc.2014.10.025
◽
2015
◽
Vol 1081
◽
pp. 506-518
◽
Cited By ~ 13
Author(s):
E.B. Sas
◽
M. Kurt
◽
M. Karabacak
◽
A. Poiyamozhi
◽
N. Sundaraganesan
Keyword(s):
Density Functional
◽
Density Functional Method
◽
Spectroscopic Studies
◽
Nbo Analysis
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Functional Method
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Ft Ir
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Ft Raman
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The spectroscopic (FT-IR, FT-Raman), MESP, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,5-dimethyl napthalene by density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2014.04.019
◽
2014
◽
Vol 131
◽
pp. 636-646
◽
Cited By ~ 4
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V.P. Subhasini
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R. Senthilkumar
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Density Functional
◽
Density Functional Method
◽
Nbo Analysis
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Functional Method
◽
First Order
◽
Homo And Lumo
◽
Ft Ir
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Ft Raman
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Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2010.03.033
◽
2010
◽
Vol 76
(2)
◽
pp. 259-269
◽
Cited By ~ 90
Author(s):
N. Subramanian
◽
N. Sundaraganesan
◽
J. Jayabharathi
Keyword(s):
Molecular Structure
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Density Functional
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Density Functional Method
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Functional Method
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First Order
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Ft Ir
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Ft Raman
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The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of l-cysteine by ab inito HF and density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2011.01.043
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2011
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Vol 78
(5)
◽
pp. 1515-1524
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Cited By ~ 18
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N. Sundaraganesan
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Density Functional
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Density Functional Method
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Nbo Analysis
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Functional Method
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First Order
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Homo And Lumo
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Ft Ir
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Ab Inito
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The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2009.11.030
◽
2010
◽
Vol 75
(3)
◽
pp. 941-952
◽
Cited By ~ 194
Author(s):
S. Sebastian
◽
N. Sundaraganesan
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Gas Phase
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Density Functional
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Density Functional Method
◽
Nbo Analysis
◽
Functional Method
◽
Ft Ir
◽
Ft Raman
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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method
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10.1016/j.molstruc.2018.06.109
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2018
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pp. 188-195
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R. Bhuvaneswari
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G. Chakkaravarthi
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Molecular Structure
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Density Functional
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Density Functional Method
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Functional Method
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Homo And Lumo
◽
Ft Ir
◽
Ft Raman
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