Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one

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• 作者：Rajesh Kumar^a ; ^b ; Amit Kumar^a ; ^b ; Vipin Deval^b ; Archana Gupta^b ; ^{drarchana.physics@gmail.com} ; Poonam Tandon^a ; P.S. Patil^c ; Prathmesh Deshmukh^d ; Deepika Chaturvedi^e ; J.G. Watve^f
• 关键词：3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one ; Nonlinear optical material ; Vibrational analysis ; Hyperpolarizability ; Tera hertz spectroscopy
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 February 2017
• 年：2017
• 卷：1129
• 期：Complete
• 页码：292-304
• 全文大小：1768 K
• 卷排序：1129

文摘

FT-IR and FT-Raman spectra are interpreted using optimized geometrical parameters. NMR chemical shifts by GIAO method match well with the experimental ones. Temperature dependent low frequency (THz domain) vibrational spectra are studied. NLO parameters μ, <α>, Δα and β are calculated using finite-field approach. MEP, thermodynamic properties and HOMO-LUMO gap have been determined.