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Excited state proton transfer of 2-(2 '-pyridyl)benzimidazole: A computational study

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Title Excited state proton transfer of 2-(2 '-pyridyl)benzimidazole: A computational study
 
Creator PANDA, D
 
Subject coupled electron-transfer
density-functional theory
ab-initio
selective enhancement
salicylic-acid
slow dynamics
atom transfer
bacteriorhodopsin
implementation
photophysics
 
Description 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
 
Publisher ELSEVIER SCIENCE BV
 
Date 2011-07-25T01:24:30Z
2011-12-26T12:49:03Z
2011-12-27T05:34:42Z
2011-07-25T01:24:30Z
2011-12-26T12:49:03Z
2011-12-27T05:34:42Z
2006
 
Type Article
 
Identifier CHEMICAL PHYSICS LETTERS, 422(4-6), 446-450
0009-2614
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
 
Language en