Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene

C. Arunagiri; M. Arivazhagan; A. Subashini

doi:10.1016/j.saa.2011.05.050

Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.05.050 ◽

2011 ◽

Vol 79 (5) ◽

pp. 1747-1756 ◽

Cited By ~ 21

Author(s):

C. Arunagiri ◽

M. Arivazhagan ◽

A. Subashini

Keyword(s):

Structure Determination ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman), first-order hyperpolarizability, NBO and HOMO–LUMO analysis of S-S-2 methylamino-1-phenyl propan-1-ol

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.026 ◽

2013 ◽

Vol 107 ◽

pp. 386-398 ◽

Cited By ~ 10

Author(s):

G. Ramachandran ◽

S. Muthu ◽

S. Renuga

Keyword(s):

Quantum Mechanical ◽

First Order ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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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, 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 ◽

Cited By ~ 25

Author(s):

V. Balachandran ◽

A. Nataraj ◽

T. Karthick

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Spectroscopic Studies (FT-IR, FT-Raman and UV-Vis), NBO Analysis, HOMO-LUMO, First Order Hyperpolarizability and Docking Studies of 4-[4-(Bromo-Phenylimino)-Methyl]-2-Ethoxy Phenol

Polycyclic Aromatic Compounds ◽

10.1080/10406638.2021.1988994 ◽

2021 ◽

pp. 1-24

Author(s):

Towseef Ahmad Hajam ◽

H. Saleem ◽

M. Syed Ali Padusha ◽

K. K. Mohammed Ameen

Keyword(s):

Spectroscopic Studies ◽

Nbo Analysis ◽

Docking Studies ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO–LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.094 ◽

2015 ◽

Vol 136 ◽

pp. 771-781 ◽

Cited By ~ 4

Author(s):

J. Senthil kumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO–LUMO analysis of dansyl chloride

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.07.095 ◽

2014 ◽

Vol 117 ◽

pp. 234-244 ◽

Cited By ~ 9

Author(s):

M. Karabacak ◽

M. Cinar ◽

M. Kurt ◽

A. Poiyamozhi ◽

N. Sundaraganesan

Keyword(s):

Dansyl Chloride ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Density functional theory and Ab initio studies of vibrational spectroscopic (FT-IR, FT-Raman and UV) first order hyperpolarizabilities, NBO, HOMO–LUMO and TD-DFT analysis of the 1,2-Dihydropyrazolo (4,3-E) Pyrimidin-4-one

Solid State Sciences ◽

10.1016/j.solidstatesciences.2012.11.005 ◽

2013 ◽

Vol 16 ◽

pp. 45-52 ◽

Cited By ~ 7

Author(s):

G. Ramachandran ◽

S. Muthu ◽

J. Uma Maheswari

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Td Dft ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.12.024 ◽

2018 ◽

Vol 1156 ◽

pp. 645-656 ◽

Cited By ~ 15

Author(s):

S. Sakthivel ◽

T. Alagesan ◽

S. Muthu ◽

Christina Susan Abraham ◽

E. Geetha

Keyword(s):

Spectroscopic Study ◽

Nbo Analysis ◽

Docking Studies ◽

Quantum Mechanical ◽

First Order ◽

Ft Ir ◽

Anti Inflammatory ◽

Homo Lumo ◽

Ft Raman

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The spectroscopic (FT-IR, FT-Raman and NMR), first order hyperpolarizability and HOMO–LUMO analysis of 2-mercapto-4(3H)-quinazolinone

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.041 ◽

2014 ◽

Vol 129 ◽

pp. 572-583 ◽

Cited By ~ 10

Author(s):

N. Prabavathi ◽

N. Senthil Nayaki

Keyword(s):

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO−LUMO studies of 4-bromo-3-nitroanisole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.12.070 ◽

2013 ◽

Vol 106 ◽

pp. 284-298 ◽

Cited By ~ 9

Author(s):

V. Balachandran ◽

V. Karunakaran

Keyword(s):

Quantum Mechanical ◽

First Order ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

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