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, NBO analysis, first hyperpolarizability, and HOMO–LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.12.047 ◽

2015 ◽

Vol 1085 ◽

pp. 137-146 ◽

Cited By ~ 4

Author(s):

S. Jeyavijayan

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

First Hyperpolarizability ◽

Homo Lumo

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Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO–LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.039 ◽

2015 ◽

Vol 134 ◽

pp. 316-325 ◽

Cited By ~ 13

Author(s):

Sr.S.H.Roseline Sebastian ◽

Abdul-Malek S. Al-Tamimi ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Density Functional ◽

Chemotherapeutic Agent ◽

Nbo Analysis ◽

Density Functional Methods ◽

Functional Methods ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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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 ◽

Cited By ~ 13

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 ◽

Ft Ir

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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 ◽

Cited By ~ 10

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 ◽

Ft Ir

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Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO–LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.055 ◽

2014 ◽

Vol 118 ◽

pp. 702-715 ◽

Cited By ~ 22

Author(s):

S. Renuga ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Frequencies ◽

Normal Coordinate Analysis ◽

Detonation Properties ◽

Normal Coordinate ◽

Density Functional Methods ◽

Functional Methods ◽

Homo Lumo

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Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.090 ◽

2013 ◽

Vol 108 ◽

pp. 186-196 ◽

Cited By ~ 29

Author(s):

T. Rajamani ◽

S. Muthu ◽

M. Karabacak

Keyword(s):

Optical Properties ◽

Thermodynamic Properties ◽

Electronic Absorption ◽

Vibrational Spectra ◽

Density Functional ◽

Nonlinear Optical ◽

Nbo Analysis ◽

Density Functional Methods ◽

Functional Methods ◽

Ab Initio Hf

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Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2008.03.051 ◽

2008 ◽

Vol 891 (1-3) ◽

pp. 284-291 ◽

Cited By ~ 32

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods ◽

Methyl Pyridine

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Molecular structure and vibrational spectra of 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent, by density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.053 ◽

2014 ◽

Vol 133 ◽

pp. 439-448 ◽

Cited By ~ 2

Author(s):

Y. Shyma Mary ◽

Abdul-Malek S. Al-Tamimi ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

P.J. Jojo ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Chemotherapeutic Agent ◽

Density Functional Methods ◽

Functional Methods

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The molecular structure and vibrational spectra of 2-chloro-N-(diethylcarbamothioyl)benzamide by Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.02.015 ◽

2007 ◽

Vol 68 (5) ◽

pp. 1347-1355 ◽

Cited By ~ 76

Author(s):

Hakan Arslan ◽

Ulrich Flörke ◽

Nevzat Külcü ◽

Gün Binzet

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.02.001 ◽

2006 ◽

Vol 65 (3-4) ◽

pp. 964-968 ◽

Cited By ~ 4

Author(s):

Y. Atalay ◽

F. Yakuphanoglu ◽

M. Sekerci

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods

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