کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410735 985373 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular structure, vibrational spectra and nonlinear optical properties of l-Valine Hydrobromide: DFT study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Molecular structure, vibrational spectra and nonlinear optical properties of l-Valine Hydrobromide: DFT study
چکیده انگلیسی

FT-IR and Raman spectra of the nonlinear optical material l-Valine Hydrobromide crystal have been recorded and analyzed. The equilibrium geometry, bonding features and the harmonic vibrational wavenumbers of LVB have been calculated with the help of density functional theory (DFT) calculation. The lowering of NH stretching wavenumber indicates the formation of NH⋯Br hydrogen bonding. The calculated First order hyperpolarizability value shows that LVB is the potential candidate for the NLO applications. The electronic effects and the hydrogen bonding were explained using natural bond orbital analysis.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 985, Issue 1, 15 January 2011, Pages 48–56
نویسندگان
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