Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure

Volumn 1007, Issue , 2012, Pages 136-145

  Balachandran, V ^a   Parimala, K ^b  

^a Government Arts College   (India)

^b Mookambigai College of Engineering   (India)

Author keywords

B3LYP B3PW91; FT IR; FT Raman; HOMO LUMO; Mesityl chloride (2,4,6 trimethylbenzyl chloride); NBO

Indexed keywords

B3LYP/B3PW91; FT-IR; FT-RAMAN; HOMO-LUMO; MESITYL CHLORIDE (2,4,6-TRIMETHYLBENZYL CHLORIDE); NBO;

CHARGE TRANSFER; VIBRATIONAL SPECTRA;

CHLORINE COMPOUNDS;

EID: 84155167674     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.10.035     Document Type: Article

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