کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1404414 | 1501902 | 2007 | 9 صفحه PDF | دانلود رایگان |

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.
Journal: Journal of Molecular Structure - Volumes 834–836, 27 May 2007, Pages 380–388