کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1337259 979623 2009 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminonicotinates
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminonicotinates
چکیده انگلیسی

The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of 2-aminonicotinic acid (2-ANA) was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR (1H and 13C) spectra of 2-aminonicotinic acid and its alkali metal salts were recorded. Characteristic shifts and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied alkali metal 2-aminonicotinates (2-AN) were observed too.Optimized geometrical structures of the studied compounds were calculated by the B3LYP method using the 6-311++G** basis set. Aromaticity indices, atomic charges, dipole moments and energies were also calculated. The theoretical chemical shifts in 1H and 13C NMR spectra and theoretical wavenumbers and intensities of IR and Raman spectra were determined. The calculated parameters were compared to the experimental characteristics of the studied compounds.

The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminonicotinic acid was studied by the molecular spectroscopy methods. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** basis set. The theoretical NMR, IR and Raman spectra were determined.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polyhedron - Volume 28, Issue 16, 3 November 2009, Pages 3556–3564
نویسندگان
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