Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO-LUMO analysis of 4-methoxy-2-methyl benzoic acid

C. Meganathan; S. Sebastian; M. Kurt; Keun Woo Lee; N. Sundaraganesan

doi:10.1002/jrs.2562

Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO-LUMO analysis of 4-methoxy-2-methyl benzoic acid

Journal of Raman Spectroscopy ◽

10.1002/jrs.2562 ◽

2010 ◽

Vol 41 (10) ◽

pp. 1369-1378 ◽

Cited By ~ 50

Author(s):

C. Meganathan ◽

S. Sebastian ◽

M. Kurt ◽

Keun Woo Lee ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Benzoic Acid ◽

Gas Phase ◽

First Order ◽

Homo Lumo ◽

Ft Raman

Download Full-text

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

Download Full-text

Molecular structure, vibrational spectra, first order hyper polarizability, NBO and HOMO–LUMO analysis of 2-amino-5-bromo-benzoic acid methyl ester

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.048 ◽

2015 ◽

Vol 137 ◽

pp. 1374-1386 ◽

Cited By ~ 11

Author(s):

N. Balamurugan ◽

C. Charanya ◽

S. SampathKrishnan ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Methyl Ester ◽

Benzoic Acid ◽

Vibrational Spectra ◽

Acid Methyl Ester ◽

First Order ◽

Acid Methyl ◽

Homo Lumo

Download Full-text

Molecular structure, spectroscopic (FTIR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO–LUMO analysis of 2,4-difluoroacetophenone

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.069 ◽

2015 ◽

Vol 136 ◽

pp. 553-566 ◽

Cited By ~ 6

Author(s):

S. Jeyavijayan

Keyword(s):

Molecular Structure ◽

1H Nmr ◽

First Order ◽

Homo Lumo ◽

Ft Raman

Download Full-text

Molecular structure, FT Raman, IR, NLO, NBO, HOMO-LUMO analysis, physicochemical descriptors, ADME parameters, pharmacokinetic Bioactivity report on 2, 3, 5, 6 –Tetra Chloro-P- Benzoquinone

Журнал структурной химии ◽

10.26902/jsc_id79909 ◽

2021 ◽

Vol 62 (9) ◽

Author(s):

A. Suvitha ◽

M.A.M. El-Mansy ◽

G. Kothandan ◽

A. Steephen

Keyword(s):

Molecular Structure ◽

Physicochemical Descriptors ◽

Homo Lumo ◽

Ft Raman

Download Full-text

MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-p-BENZOQUINONE

Journal of Structural Chemistry ◽

10.1134/s0022476621090031 ◽

2021 ◽

Vol 62 (9) ◽

pp. 1339-1356

Author(s):

A. Suvitha ◽

M. A. M. El-Mansy ◽

G. Kothandan ◽

A. Steephen

Keyword(s):

Molecular Structure ◽

Physicochemical Descriptors ◽

Homo Lumo ◽

Ft Raman

Download Full-text

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 ◽

Cited By ~ 1

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 ◽

Ft Raman

Download Full-text

Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117609 ◽

2020 ◽

Vol 226 ◽

pp. 117609 ◽

Cited By ~ 8

Author(s):

A. Thamarai ◽

R. Vadamalar ◽

M. Raja ◽

S. Muthu ◽

B. Narayana ◽

...

Keyword(s):

Molecular Structure ◽

Computational Modeling ◽

Biological Evaluation ◽

Nlo Properties ◽

Modeling Approach ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

Download Full-text

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Homo Lumo

Download Full-text

On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.11.033 ◽

2018 ◽

Vol 1155 ◽

pp. 484-495 ◽

Cited By ~ 21

Author(s):

Rachida Rahmani ◽

Nourdine Boukabcha ◽

Abdelkader Chouaih ◽

Fodil Hamzaoui ◽

Souraya Goumri-Said

Keyword(s):

Molecular Structure ◽

Quantum Chemistry ◽

Electrostatic Potential ◽

Vibrational Spectra ◽

Molecular Electrostatic Potential ◽

First Order ◽

Quantum Chemistry Calculations ◽

Homo Lumo

Download Full-text

Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.09.028 ◽

2011 ◽

Vol 84 (1) ◽

pp. 184-195 ◽

Cited By ~ 53

Author(s):

S. Sudha ◽

M. Karabacak ◽

M. Kurt ◽

M. Cinar ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

First Order ◽

Homo Lumo

Download Full-text