Density functional theory, comparative vibrational spectroscopic studies, HOMO-LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 104, Issue , 2013, Pages 77-86

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

^a PERIYAR UNIVERSITY   (India)

^b NEHRU MEMORIAL COLLEGE   (India)

^c Sri Sarada College for Women   (India)

^d NKR Government Arts College for Women   (India)

Author keywords

2 Bromo 5 nitrotoluene; 2 Fluoro 5 nitrotoluene; DFT; FT Raman; FTIR; NMR

Indexed keywords

2-BROMO 5-NITROTOLUENE; 2-FLUORO 5-NITROTOLUENE; DFT; FT-RAMAN; FTIR;

AROMATIC POLYMERS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SCATTERING; SPECTROSCOPIC ANALYSIS;

DENSITY FUNCTIONAL THEORY;

2 BROMO 5 NITROTOLUENE; 2 FLUORO 5 NITROTOLUENE; 2-BROMO 5-NITROTOLUENE; 2-FLUORO 5-NITROTOLUENE; DRUG DERIVATIVE; TOLUENE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; INFRARED SPECTROSCOPY; KINETICS; LIGHT RELATED PHENOMENA; NONLINEAR SYSTEM; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; STATISTICAL MODEL; THERMODYNAMICS; VIBRATION;

COMPUTER SIMULATION; KINETICS; LINEAR MODELS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NONLINEAR DYNAMICS; OPTICAL PHENOMENA; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; TOLUENE; VIBRATION;

EID: 84871360988     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.10.002     Document Type: Article

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