Investigation Of Spectroscopic And Electronic Properties Of Some Schiff Basesderived From 2-Hydroxy-3-Methoxy-5-Nitrobenzaldehyde By Dft Method
Aseel Ethar Saadallah Saadallah,
Hami̇t Alyar,
Saliha Alyar
Abstract:In this study, the theoretical spectroscopic and some electronic properties of MMP and FMP compounds were investigated and the obtained theoretical results were compared with some experimental values. For this purpose, firstly, MMP and FMP compounds were optimized by DFT method using the B3LYP functional and the 6-311G++(d,p) basis set. With the help of the optimized structure obtained, the chemical shift values of H-NMR and 13C-NMR were calculated in the gas phase by the Gaussian G09 (Linux) and Gauss View 5.… Show more
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