کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1404414 1501902 2007 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural characterization of alkali metal 3-nitrobenzoates
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Structural characterization of alkali metal 3-nitrobenzoates
چکیده انگلیسی

In this paper, the influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 3-nitrobenzoic acid was studied. The vibrational (FT-IR, FT-Raman) and NMR (1H and 13C) spectra for 3-nitrobenzoic acid and its alkali metal salts were recorded. The changes of chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied alkali metal 3-nitrobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3PW91 method using 6-311++G∗∗ and 6-311++G basis sets. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR spectra were obtained at B3PW91/6-311++G level. The calculated parameters were compared to experimental characteristic of studied compounds.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 834–836, 27 May 2007, Pages 380–388
نویسندگان
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