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

Normal Coordinate ◽

Td Dft

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 ◽

Detonation Properties ◽

Normal Coordinate ◽

Density Functional Methods ◽

Functional Methods ◽

Homo Lumo

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.018 ◽

2015 ◽

Vol 134 ◽

pp. 453-464 ◽

Cited By ~ 27

Author(s):

E. Elamurugu Porchelvi ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Thermodynamic Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Density Functional Method ◽

Functional Method ◽

Normal Coordinate ◽

First Order

Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.06.071 ◽

2016 ◽

Vol 1125 ◽

pp. 204-216 ◽

Cited By ~ 16

Author(s):

S. Xavier ◽

S. Periandy ◽

K. Carthigayan ◽

S. Sebastian

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Natural Bond Orbital ◽

Vibrational Frequencies ◽

Diphenyl Carbonate ◽

Td Dft

2‐Hydroxy‐5‐nitropyridine and 5‐nitro‐2‐pyridone: Tautomerism, infrared, Raman, and NMR spectral interpretations, normal coordinate analysis, and DFT calculations

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202100064 ◽

2021 ◽

Author(s):

Tarek A. Mohamed ◽

Ibrahim A. Shaaban ◽

Usama A. Soliman ◽

Wajdi M. Zoghaib

Keyword(s):

Dft Calculations ◽

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.041 ◽

2013 ◽

Vol 107 ◽

pp. 167-178 ◽

Cited By ~ 19

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

N. Sundaraganesan ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Thermodynamic Analysis ◽

Vibrational Spectra ◽

Natural Bond Orbital ◽

First Order ◽

Td Dft

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 ◽

Functional Theory

Infrared, Raman and temperature-dependent NMR spectra, vibrational assignments, normal coordinate analysis, and DFT calculations of benzoxazoline-2-thione

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2009.12.001 ◽

2010 ◽

Vol 52 (2) ◽

pp. 128-136 ◽

Cited By ~ 14

Author(s):

Tarek A. Mohamed ◽

Ahmed M. Mustafa ◽

Wajdi M. Zoghaib ◽

Mahmoud S. Afifi ◽

Rabei S. Farag ◽

...

Keyword(s):

Dft Calculations ◽

Nmr Spectra ◽

Temperature Dependent ◽

Normal Coordinate ◽

Vibrational Assignments

Molecular structure, vibrational spectra and normal coordinate analysis of S-methyl dithiocarbamate

Journal of Molecular Structure ◽

10.1016/0022-2860(83)90163-1 ◽

1983 ◽

Vol 99 (1-2) ◽

pp. 119-132 ◽

Cited By ~ 15

Author(s):

R. Mattes ◽

Lin Zhengyan ◽

M. Thünemann ◽

H. Schnöckel

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

Molecular structure of 1,2-dimethyl-1,2-diazetidine. Electron diffraction and microwave study and normal coordinate analysis

10.1039/f29807601293 ◽

1980 ◽

Vol 76 ◽

pp. 1293 ◽

Cited By ~ 10

Author(s):

Karl F. Gebhardt ◽

Heinz Oberhammer ◽

Werner Zeil

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

ChemInform Abstract: VIBRATIONAL SPECTRA AND NORMAL-COORDINATE ANALYSIS OF TRIFLUOROMETHYL COMPOUNDS. 17. CRYSTAL AND MOLECULAR STRUCTURE, REINVESTIGATED VIBRATIONAL SPECTRA, AND NORMAL-COORDINATE ANALYSIS OF POTASSIUM (TRIFLUOROMETHYL)TRIFLUOROBORATE, K(

Chemischer Informationsdienst ◽

10.1002/chin.197749088 ◽

1977 ◽

Vol 8 (49) ◽

pp. no-no

Author(s):

D. J. BRAUER ◽

H. BUERGER ◽

G. PAWELKE

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Crystal And Molecular Structure ◽