کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1411061 1501841 2010 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Vibrational spectroscopic studies and computational study of quinoline-2-carbaldehyde benzoyl hydrazone
چکیده انگلیسی

FT-IR spectrum of quinoline-2-carbaldehyde benzoyl hydrazone (HQb··H2O) was recorded and analyzed. The synthesis and crystal structure data are also described. The vibrational wavenumbers were examined theoretically using the Gaussian03 package of programs using HF/6-31G(d) and B3LYP/6-31G(d) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in infrared spectroscopy of the studied molecule. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated values. The changes in the CN bond lengths suggest an extended π-electron delocalization over quinoline and hydrazone moieties which is responsible for the non-linearity of the molecule.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 973, Issues 1–3, 2 June 2010, Pages 36–46
نویسندگان
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