Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 4-chloro-2-(trifluoromethyl) aniline based on DFT calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 86, Issue , 2012, Pages 205-213

  Arivazhagan, M ^a   Subhasini, V P ^b   Austine, A ^c  

^a Government Arts College   (India)

^b JEPPIAAR ENGINEERING COLLEGE   (India)

^c Government Arts College Autonomous   (India)

Author keywords

4 Chloro 2 (trifluoromethyl) aniline; DFT; FT IR; FT Raman; HOMO; LUMO

Indexed keywords

DFT; FT-IR; FT-RAMAN; HOMO; LUMO;

ANILINE; CHARGE TRANSFER; QUANTUM CHEMISTRY; RAMAN SCATTERING; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

4 CHLORO 2 (TRIFLUOROMETHYL)ANILINE; 4-CHLORO-2-(TRIFLUOROMETHYL)ANILINE; ANILINE; ANILINE DERIVATIVE; HALOGENATED HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

ANILINE COMPOUNDS; COMPUTER SIMULATION; HYDROCARBONS, HALOGENATED; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 83655167124     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.10.026     Document Type: Article

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