Molecular structure, spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO and LUMO analysis of 4′-methylbiphenyl-2-carbonitrile

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.11.051 ◽

2012 ◽

Vol 87 ◽

pp. 273-285 ◽

Author(s):

Mehmet Karabacak ◽

Erkan Yilan

Keyword(s):

Molecular Structure ◽

1H Nmr ◽

First Order ◽

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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FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.177 ◽

2014 ◽

Vol 132 ◽

pp. 295-304 ◽

Author(s):

S.H. Rosline Sebastian ◽

Mohamed I. Attia ◽

Maha S. Almutairi ◽

Ali A. El-Emam ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Homo And Lumo ◽

Ft Ir ◽

Ft Raman ◽

Bioactive Agent

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Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.045 ◽

2014 ◽

Vol 124 ◽

pp. 500-513 ◽

Author(s):

R. Renjith ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Hema Tresa Varghese ◽

Magdalena Pakosińska-Parys ◽

...

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

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Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.012 ◽

2015 ◽

Vol 136 ◽

pp. 1260-1268 ◽

Author(s):

K. Bhavani ◽

S. Renuga ◽

S. Muthu ◽

K. Sankara narayanan

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Homo And Lumo ◽

Ft Ir ◽

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FT-IR, molecular structure, first order hyperpolarizability, NBO analysis, HOMO and LUMO and MEP analysis of 1-(10H-phenothiazin-2-yl)ethanone by HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.155 ◽

2015 ◽

Vol 135 ◽

pp. 162-171 ◽

Author(s):

K.G. Vipin Das ◽

C. Yohannan Panicker ◽

B. Narayana ◽

Prakash S. Nayak ◽

B.K. Sarojini ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

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Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Materials Today Proceedings ◽

10.1016/j.matpr.2019.02.078 ◽

2019 ◽

Vol 8 ◽

pp. 37-46 ◽

Author(s):

M. Krishna Priya ◽

B.K. Revathi ◽

V. Renuka ◽

S. Sathya ◽

P. Samuel Asirvatham

Keyword(s):

Molecular Structure ◽

Thermal Properties ◽

1H Nmr ◽

Dft Calculation ◽

Nmr Analysis ◽

Chalcone Derivative ◽

Ft Ir ◽

Homo Lumo ◽

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Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.185 ◽

2014 ◽

Vol 128 ◽

pp. 327-336 ◽

Author(s):

C.S. Chidan Kumar ◽

C. Yohannan Panicker ◽

Hoong-Kun Fun ◽

Y. Sheena Mary ◽

B. Harikumar ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.052 ◽

2013 ◽

Vol 104 ◽

pp. 114-129 ◽

Author(s):

V. Balachandran ◽

A. Nataraj ◽

T. Karthick

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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