Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, and 1H) and HOMO–LUMO analysis of 2,4-dimethoxy benzaldehyde (DMBA) and 4-methoxy-3-methyl benzaldehyde (MMBA)

Ft Ir ◽

Homo Lumo ◽

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 ◽

Ft Ir ◽

Homo Lumo ◽

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO–LUMO analysis of 2-quinoxaline carboxylic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.02.105 ◽

2012 ◽

Vol 92 ◽

pp. 325-335 ◽

Cited By ~ 20

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Carboxylic Acid ◽

Quantum Mechanical ◽

Mechanical Study ◽

Ft Ir ◽

Homo Lumo ◽

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 ◽

Ft Ir ◽

Homo Lumo ◽

Vibrational analysis of 2-nitrophenol. A joint FT-IR, FT-Raman and scaled quantum mechanical study

Chemical Physics ◽

10.1016/s0301-0104(98)00307-3 ◽

1998 ◽

Vol 238 (2) ◽

pp. 231-243 ◽

Cited By ~ 66

Author(s):

Attila Kovács ◽

Vladiszlav Izvekov ◽

Gábor Keresztury ◽

Gábor Pongor

Keyword(s):

Vibrational Analysis ◽

Quantum Mechanical ◽

Mechanical Study ◽

Ft Ir ◽

Spectroscopic (FT-IR, FT Raman) and quantum mechanical study on N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.05.106 ◽

2018 ◽

Vol 1171 ◽

pp. 268-278 ◽

Cited By ~ 12

Author(s):

Jacob George ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Tintu K. Kuruvilla ◽

S. Sevanthi ◽

...

Keyword(s):

Quantum Mechanical ◽

Mechanical Study ◽

Ft Ir ◽

FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.12.039 ◽

2006 ◽

Vol 65 (3-4) ◽

pp. 818-825 ◽

Cited By ~ 22

Author(s):

V. Krishnakumar ◽

S. Muthunatesan

Keyword(s):

Raman Spectra ◽

Quantum Mechanical ◽

Mechanical Study ◽

Ft Ir ◽

FT-IR, FT-Raman Spectra and Quantum Mechanical Study of Piperidine-3-Carboxylic Acid and Its Tautomers, Isomers

Оптика и спектроскопия ◽

10.7868/s003040341406021x ◽

2014 ◽

Vol 116 (6) ◽

pp. 982-994

Author(s):

, ◽

@enay Yurdakul ◽

Nefise Çigˆdem Ya ◽

@ayan ◽

Serdar Badogˆlu

Keyword(s):

Carboxylic Acid ◽

Raman Spectra ◽

Quantum Mechanical ◽

Mechanical Study ◽

Ft Ir ◽

Quantum Mechanical Study, Spectroscopic (FT-IR, FT-Raman and UV-Vis) Study, NBO, NLO Analysis and Molecular Docking Studies of 2-Ethoxy-4-(Pyridine-2yliminomethyl)-Phenol

Polycyclic Aromatic Compounds ◽

10.1080/10406638.2021.1896561 ◽

2021 ◽

pp. 1-24

Author(s):

Towseef Ahmad Hajam ◽

H. Saleem ◽

M. Syed Ali Padhusha ◽

K. K. Mohammed Ameen

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Quantum Mechanical ◽

Molecular Docking Studies ◽

Mechanical Study ◽

Ft Ir ◽

Vibrational spectroscopic (FT-IR, FT-Raman) and quantum mechanical study of 4-(2-chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f] [1,2,4]triazolo[4,3-a][1,4] diazepine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.01.001 ◽

2018 ◽

Vol 1157 ◽

pp. 519-529 ◽

Cited By ~ 19

Author(s):

Tintu K. Kuruvilla ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Jacob George

Keyword(s):

Quantum Mechanical ◽

Mechanical Study ◽

Ft Ir ◽

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV–Visible) study, potential energy surface scan, Fukui function analysis and HOMO–LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.058 ◽

2014 ◽

Vol 130 ◽

pp. 604-620 ◽

Cited By ~ 11

Author(s):

S. Saravanan ◽

V. Balachandran

Keyword(s):

Function Analysis ◽

Dft Methods ◽

Mechanical Study ◽

Ft Ir ◽

Uv Visible ◽

Surface Scan ◽

Energy Surface Scan ◽

Homo Lumo ◽