|
NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.47A [2008] >
IJC-A Vol.47A(02) [February 2008] >
| Title: | Computational studies and reactivity of nucleophiles in benzylation reactions |
| Authors: | Reddy, S Ranga
Kalyani, P
Rao, B Rajeswara
Manikyamba, P |
| Issue Date: | Feb-2008 |
| Publisher: | CSIR |
| Abstract: | The nucleophilic substitution reactions of benzyl bromide using 2-mercapto benzimidazole, 2-mercaptobenzoxazole and
2-mercaptobenzothiazole as nucleophiles have been studied in methanol and acetone media. The higher reactivity of
2-mercaptobenzimidazole is attributed to the presence of two nitrogen atoms holding a pair of electrons on either side of the >C=S group. The heat of formation, Δ Hf, computed from AM1 studies indicates that the reactivity of the nucleophiles is related to Δ Hf, and HOMO-LUMO gap of the nucleophile. |
| Page(s): | 236-239 |
| ISSN: | 0376-4710 |
| Source: | IJC-A Vol.47A(02) [February 2008]
|
|
