Articles written in Journal of Chemical Sciences
Volume 128 Issue 4 0000 pp 633-647 Regular Articles
Some commonly used 3-substituted, 4-substituted and 3,4,5-substituted pyridines were examinedusing DFT to predict the nucleophilicity behavior based on four different methods known in the literature.HOMO-LUMO energy calculations were done using DFT/B3LYP/6-311G+(d,p) level of theory. To establishthe most suitable nucleophilicity scale for all the ranges of pyridines covered herein, either Hammett substituentconstant (σ) or experimental nucleophilicity values were computed. On the basis of this study, some new4-substituted pyridines with enhanced nucleophilicity have been proposed. Nucleophilic behaviour of a fewpredicted molecules was found to be better than that of 4- pyrrolidino pyridine.
Volume 134, 2022
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode