Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 86, Issue , 2012, Pages 196-204

  Krishnakumar, V ^a   Barathi, D ^b   Mathammal, R ^c  

^a PERIYAR UNIVERSITY   (India)

^b NKR Government Arts College for Women   (India)

^c Sri Sarada College for Women   (India)

Author keywords

1,2 Dichloro 4 nitrobenzene; 2,3,5,6 Tetrachloro 1 nitrobenzene; Density functional theory; FT Raman; FTIR; NMR chemical shifts; Vibrational spectra

Indexed keywords

1,2-DICHLORO-4-NITROBENZENE; 2,3,5,6-TETRACHLORO-1-NITROBENZENE; FT-RAMAN; FTIR; NMR CHEMICAL SHIFTS;

CHEMICAL SHIFT; NITROBENZENE; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

1,2 DICHLORO 4 NITROBENZENE; 1,2-DICHLORO-4-NITROBENZENE; NITROBENZENE; NITROBENZENE DERIVATIVE; TETRACHLORONITROBENZENE;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; INFRARED SPECTROSCOPY; KINETICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; STATISTICAL MODEL; THERMODYNAMICS; VIBRATION;

ABSORPTION; COMPUTER SIMULATION; KINETICS; LINEAR MODELS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; NITROBENZENES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 83655201164     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.10.024     Document Type: Article

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