Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography |
| |
Authors: | Sayyed Fareed Bhasha Suresh Cherumuttathu H Gadre Shridhar R |
| |
Affiliation: | Computational Modeling and Simulation Section, National Institute for Interdisciplinary Science and Technology (CSIR), Trivandrum 695019, India. |
| |
Abstract: | Through-bond (TB) and through-space (TS) substituent effects in substituted alkyl, alkenyl, and alkynyl arenes are quantified separately using molecular electrostatic potential (MESP) topographical analysis. The deepest MESP point over the aromatic ring (V(min)) is considered as a probe for monitoring these effects for a variety of substituents. In the case of substituted alkyl chains, the TS effect (79.6%) clearly dominates the TB effect, whereas in the unsaturated analogues the TB effect (~55%) overrides the TS effect. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|