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

Functional Methods ◽

Homo Lumo

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 ◽

Functional Methods ◽

Ft Ir ◽

Uv Visible ◽

Homo Lumo ◽

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 ◽

Functional Methods ◽

Homo Lumo

Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.021 ◽

2011 ◽

Vol 81 (1) ◽

pp. 339-352 ◽

Cited By ~ 2

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

İsmail Kayagil

Keyword(s):

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf

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 ◽

Functional Methods ◽

Ft Ir ◽

Homo Lumo ◽

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 ◽

Cited By ~ 7

Author(s):

R. Renjith ◽

Y. Sheena Mary ◽

C. Yohannan Panicker ◽

Hema Tresa Varghese ◽

Magdalena Pakosińska-Parys ◽

...

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

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 ◽

Cited By ~ 14

Author(s):

K. Bhavani ◽

S. Renuga ◽

S. Muthu ◽

K. Sankara narayanan

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Functional Methods ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Homo And Lumo ◽

Ft Ir ◽

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 ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir

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 ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir

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 ◽

Functional Methods ◽

Homo Lumo

The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.01.007 ◽

2009 ◽

Vol 73 (1) ◽

pp. 11-19 ◽

Cited By ~ 62

Author(s):

N. Sundaraganesan ◽

J. Karpagam ◽

S. Sebastian ◽

J.P. Cornard

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Nmr Analysis ◽

First Order ◽

Functional Methods ◽

Ft Ir ◽

Ab Initio Hf ◽