NDLI: Electronically excited state of neutral/protonated, indole/5-hydroxyinodole

Content Provider	Royal Society of Chemistry (RSC)
Author	Omidyan, Masoud Mohammadzadeh, Atefeh Omidyan, Reza
Copyright Year	2016
Abstract	The second-order approximate coupled-cluster (RI-CC2) method was employed to investigate photoinduced hydrogen-bond weakening or strengthening in neutral and protonated indole–, 5-hydroxyindole–water clusters. In addition to the protonation effect on the electronic structure of 5-hydroxyindole, the intermolecular H-bond weakening or strengthening of selected systems in the S1 excited state has been investigated. According to our calculated results, it has been predicted that the electronic excitation effect on the hydrogen-bond strength in protonated clusters is essentially more pronounced than neutral analogues. Also, a charge transfer character of the excited state over the chromophore moiety can be suggested for interpreting the excited state dynamics of H-bonds in protonated complexes. Moreover, it has been predicted that protonation is accompanied by a strong red-shift effect (∼1.10 eV) on the S1–S0 transition energy of 5-hydroxyindole.
Starting Page	33148
Ending Page	33158
Page Count	11
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	6
Issue Number	39
Journal	RSC Advances
DOI	10.1039/c6ra06716f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Indole Electronvolt Redshift Chromophore
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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Electronically excited state of neutral/protonated, indole/5-hydroxyinodole–water clusters: a theoretical study