| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394968 | Computational and Theoretical Chemistry | 2011 | 13 Pages |
Abstract
⺠DFT-based theoretical modeling of ESIPT and water-mediated ESPT processes. ⺠Five-membered hydrogen bonding ring system (2-(1H-pyrazol-5-yl)-pyridine). ⺠ESIPT with a finite barrier is explored in an archetypal example of pyrrole-pyridine model system. ⺠Nature and strength of hydrogen bonding interaction from the Natural Bond Orbital (NBO) perspectives. ⺠Directional character of hydrogen bonding interaction is exploited from the NBO standpoint.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bijan Kumar Paul, Nikhil Guchhait,