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| Title: | Excited state proton transfer of 2-(2 '-pyridyl)benzimidazole: A computational study |
| Authors: | PANDA, D |
| Keywords: | coupled electron-transfer
density-functional theory
ab-initio
selective enhancement
salicylic-acid
slow dynamics
atom transfer
bacteriorhodopsin
implementation
photophysics |
| Issue Date: | 2006 |
| Publisher: | ELSEVIER SCIENCE BV |
| Citation: | CHEMICAL PHYSICS LETTERS, 422(4-6), 446-450 |
| Abstract: | This is a computational study of 2-(2'-pyridyl)benzimidazole (2PBI), which has experimentally been found to undergo an excited state proton transfer (ESPT) in the protonated form. In this Letter, the structures of the different forms of this fluorophore have been optimized and CIS calculations have been performed in order to investigate the corresponding excited states. The results help explain some of the experimental observations made earlier by our group as well as by others. (c) 2006 |
| URI: | http://dx.doi.org/10.1016/j.cplett.2006.02.094
http://dspace.library.iitb.ac.in/xmlui/handle/10054/6592
http://hdl.handle.net/10054/6592 |
| ISSN: | 0009-2614 |
| Appears in Collections: | Article
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