| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5402047 | Journal of Luminescence | 2011 | 9 Pages |
Abstract
⺠Theoretical modelling of the photophysics of an ESIPT probe 10-hydroxybenzo[h]quinoline (HBQ). ⺠Calculation of intramolecular hydrogen bond (IMHB) energy. ⺠Role of hyperconjugative charge transfer interaction in IMHB assessed by NBO perspective. ⺠Topological properties of IMHB analyzed from AIM view point. ⺠Computational results are assayed from direct comparison with experimental reports.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![TD-DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction](/preview/png/5402047.png "First Page Preview: TD-DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction")
Authors
Bijan Kumar Paul, Nikhil Guchhait,