Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.109 ◽

2018 ◽

Vol 1173 ◽

pp. 188-195 ◽

Author(s):

R. Bhuvaneswari ◽

M. Divya Bharathi ◽

G. Anbalagan ◽

G. Chakkaravarthi ◽

K. Sakthi Murugesan

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Homo And Lumo ◽

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 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 ◽

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 Inito ◽

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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 ◽

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 ◽

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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 ◽

Author(s):

K. Chaitanya ◽

C. Santhamma ◽

K. V. Prasad ◽

V. Veeraiah

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

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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 ◽

Author(s):

M. Arivazhagan ◽

V.P. Subhasini ◽

R. Kavitha ◽

R. Senthilkumar

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

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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 ◽

Author(s):

N. Subramanian ◽

N. Sundaraganesan ◽

J. Jayabharathi

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

First Order ◽

Ft Ir ◽

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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 (5) ◽

pp. 1515-1524 ◽

Author(s):

S. Chandra ◽

H. Saleem ◽

S. Sebastian ◽

N. Sundaraganesan

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Inito ◽

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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 ◽

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 ◽

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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 ◽

10.1016/j.saa.2012.02.056 ◽

2012 ◽

Vol 92 ◽

pp. 154-163 ◽

Author(s):

S. Muthu ◽

J. Uma Maheswari

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

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The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.02.067 ◽

2012 ◽

Vol 92 ◽

pp. 365-376 ◽

Author(s):

M. Karabacak ◽

M. Kurt ◽

M. Cinar ◽

S. Ayyappan ◽

S. Sudha ◽

...

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

First Order ◽

Homo And Lumo ◽

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 ◽

Vol 188 ◽

pp. 382-393 ◽

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 ◽

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