کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1522659 995314 2013 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis, crystal growth, thermal studies and scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic NLO crystal: 1-(4-Aminophenyl)-3-(3,4-dimethoxyphenyl)-prop-2-en-1-one
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Synthesis, crystal growth, thermal studies and scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic NLO crystal: 1-(4-Aminophenyl)-3-(3,4-dimethoxyphenyl)-prop-2-en-1-one
چکیده انگلیسی
A new chalcone derivative, 1-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)-prop-2-en-1-one (DMAC) was synthesized and single crystals were grown by slow evaporation technique. The FT-Raman and FT-IR spectra of the sample were recorded in the region 3700-100 cm−1 and 4000-400 cm−1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following structure optimizations and force field calculations based on density functional theory (DFT) at the B3LYP/6-311+G(d,p) level of theory. Normal coordinate calculations were performed using the DFT force field, corrected by a recommended set of scaling factors, yielding fairly good agreement between the observed and calculated wavenumbers. DMAC is thermally stable up to 220.0 °C and optically transparent in the visible region. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The SHG efficiency of DMAC is observed to be 10 times that of standard urea crystal of identical particle size.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 141, Issue 1, 15 August 2013, Pages 248-262
نویسندگان
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