Volume 3 (2020)
Volume 2 (2019)
Volume 1 (2018)
Keywords = NBO
Number of Articles: 2
1. Spectroscopic Behavior, FMO, NBO Analysis of Pethidine and Diclofenac Drugs by Theoretical Approach
Articles in Press, Accepted Manuscript, Available Online from 04 December 2019
Abstract
In this work, the complete structural, vibrational, electronic, and spectroscopic properties (1H, 13C NMR, UV–vis) and, natural bond orbital (NBO), Frontier molecular orbital ... Read More
2. DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone
Volume 1, Issue 2 , Autumn 2018, , Pages 117-126