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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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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Density‐functional methods give accurate vibrational frequencies and spin densities for phenoxyl radical

The Journal of Chemical Physics ◽

10.1063/1.468901 ◽

1995 ◽

Vol 102 (4) ◽

pp. 1689-1698 ◽

Cited By ~ 58

Author(s):

Yue Qin ◽

Ralph A. Wheeler

Keyword(s):

Density Functional ◽

Phenoxyl Radical ◽

Vibrational Frequencies ◽

Density Functional Methods ◽

Functional Methods ◽

Spin Densities

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Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.041 ◽

2013 ◽

Vol 101 ◽

pp. 370-381 ◽

Cited By ~ 13

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

D. Jayarajan ◽

M. Amalanathan ◽

K. Oudayakumar ◽

...

Keyword(s):

Molecular Structure ◽

Biological Activity ◽

Dft Calculations ◽

Natural Bond Orbital ◽

Activity Analysis ◽

Vibrational Frequencies ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Td Dft

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Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO–LUMO of midodrine by using density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.033 ◽

2015 ◽

Vol 134 ◽

pp. 127-142 ◽

Cited By ~ 17

Author(s):

R. Shahidha ◽

Abdulaziz A. Al-Saadi ◽

S. Muthu

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo Lumo

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Study of vibrational spectra, normal coordinate analysis and molecular structure of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.120 ◽

2014 ◽

Vol 121 ◽

pp. 420-429 ◽

Cited By ~ 12

Author(s):

S. Muthu ◽

A. Prabakaran

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

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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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Effect of the Reference Geometry and the Exchange Correlation Functional on the Vibrational Frequencies Calculated by Density Functional Methods. The Examples of Benzene and Nickel, Chromium, and Iron Carbonyls

The Journal of Physical Chemistry ◽

10.1021/j100029a019 ◽

1995 ◽

Vol 99 (29) ◽

pp. 11417-11423 ◽

Cited By ~ 26

Author(s):

Attila Berces ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Exchange Correlation ◽

Iron Carbonyls ◽

Density Functional Methods ◽

Nickel Chromium ◽

Functional Methods

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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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Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.001 ◽

2015 ◽

Vol 151 ◽

pp. 644-654 ◽

Cited By ~ 4

Author(s):

K. Venkata Prasad ◽

K. Samatha ◽

D. Jagadeeswara Rao ◽

C. Santhamma ◽

S. Muthu ◽

...

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Ft Ir ◽

Uv Visible ◽

Homo Lumo ◽

Ft Raman

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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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