| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394203 | Computational and Theoretical Chemistry | 2013 | 7 Pages |
Abstract
⺠Intramolecular H-bond interaction in a bio-active drug 2-acetylindan-1,3-dione has been investigated. ⺠The study emphasizes on quantum chemical assessment of H-bond interaction over geometry criteria. ⺠Topological and population analyses of the H-bond interaction have been explored quantum chemically. ⺠Partial covalency in the H-bond explained in the context of RAHB concept. ⺠The directional nature of H-bond is delineated under the NBO framework.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Bijan Kumar Paul, Nikhil Guchhait,