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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
◽
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)
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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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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
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pp. 382-393
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Cited By ~ 27
Author(s):
Tintu K. Kuruvilla
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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
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Ft Ir
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Homo Lumo
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Ft Raman
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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
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Vol 86
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pp. 159-173
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Cited By ~ 53
Author(s):
K. Chaitanya
Keyword(s):
Molecular Structure
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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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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
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10.4208/jams.042611.051411a
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2011
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Vol 3
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pp. 1-22
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Author(s):
K. Chaitanya
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C. Santhamma
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K. V. Prasad
◽
V. Veeraiah
Keyword(s):
Molecular Structure
◽
Density Functional
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Density Functional Method
◽
Nbo Analysis
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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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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
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Vol 131
◽
pp. 636-646
◽
Cited By ~ 4
Author(s):
M. Arivazhagan
◽
V.P. Subhasini
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R. Kavitha
◽
R. Senthilkumar
Keyword(s):
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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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
◽
2011
◽
Vol 78
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◽
pp. 1515-1524
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Cited By ~ 18
Author(s):
S. Chandra
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H. Saleem
◽
S. Sebastian
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N. Sundaraganesan
Keyword(s):
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
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10.1016/j.saa.2009.11.030
◽
2010
◽
Vol 75
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◽
pp. 941-952
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Cited By ~ 194
Author(s):
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N. Sundaraganesan
Keyword(s):
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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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Ft Ir
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Ft Raman
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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
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10.1016/j.saa.2010.11.027
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2011
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Vol 78
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pp. 582-589
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Cited By ~ 26
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Akhil R. Krishnan
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N. Sundaraganesan
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S. Sebastain
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Nbo Analysis
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Functional Method
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Ft Ir
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Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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10.1016/j.saa.2012.02.056
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2012
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Vol 92
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pp. 154-163
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Cited By ~ 70
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J. Uma Maheswari
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Density Functional Method
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Nbo Analysis
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Functional Method
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Mechanical Study
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Quantum Mechanical Study
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Homo And Lumo
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Ft Ir
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Ab Initio Hf
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Ft Raman
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The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method
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10.1016/j.saa.2013.12.037
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2014
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Density Functional Method
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Functional Method
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Fukui Function
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First Order
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Ab Initio Hf
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Ft Raman
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