کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1406672 | 1501864 | 2009 | 8 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Spectroscopic and theoretical study of amlodipine besylate Spectroscopic and theoretical study of amlodipine besylate](/preview/png/1406672.png)
In this work, a joint experimental (FT-IR, FT-Raman, NMR) and theoretical DFT study on 3-ethyl-5-methyl-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate benzenesulphonate (amlodipine besylate) compound is reported. The experimental vibrational spectra have been assigned based on DFT calculations performed at B3LYP level of theory using the standard 6-31G(d) basis set and a uniform scaling of the calculated wave numbers. The mean deviation in reproducing the whole Raman and FT-IR spectra by B3LYP/6-31G(d) calculations is 7.7 and 6.0 cm−1, respectively. The experimental 1H NMR spectrum of amlodipine besylate was successfully reproduced by theoretical DFT calculations of the nuclear magnetic shielding tensors, using the GIAO method. The molecular electrostatic potential of the molecule has been calculated and used for predicting site candidates for electrophilic attack.
Journal: Journal of Molecular Structure - Volumes 924–926, 30 April 2009, Pages 385–392