| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394857 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠Nucleophilicty of 32 nitrogen nucleophiles have been calculated. ⺠DFT/B3LYP/6-31G (d, p) level of theory and nucleophilicity index N introduced by Domingo et al. have been used. ⺠Nucleophilicities of the pyridine series correlate well with Mayr's nucleophilicity and inverse of electrophilicity index values. ⺠Use of nucleophilicity index Nk and philicity index Ïk- for local nucleophilicity trend and site selectivity. ⺠Both the local indices Nk and Ïk- reproduced the experimentally observed trend.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sanjib Deuri, Prodeep Phukan,