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Deciphering the role of multiple hydrogen bonding sites on the microsolvation of 3-(phenylamino)-2-cyclohexen-1-one with water in the excited states

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Title Deciphering the role of multiple hydrogen bonding sites on the microsolvation of 3-(phenylamino)-2-cyclohexen-1-one with water in the excited states
 
Creator MISRA, R
MAITY, DK
BHATTACHARYYA, SP
 
Subject Excited state
Microcluster
Charge transfer
Hydrogen bonding
INTRAMOLECULAR CHARGE-TRANSFER
PROTON-TRANSFER
TDDFT CALCULATIONS
BONDED COMPLEXES
BETA-ENAMINONES
BASE-PAIR
CLUSTERS
SPECTROSCOPY
MODEL
PHOTOCHEMISTRY
 
Description We report here our investigations on the H-bonding modifications of molecular electronic structures and properties of 3-(phenylamino)-2-cyclohexen-1-one (PACO) and its 1: 3 microhydrated cluster in the ground (S-0) and first two excited states (S-1 and S-2). The changes in bond lengths, atomic charges, natural bond order and aromaticity in the S-0, S-1 and S-2 states have been analysed. The electronic state dependence of the hydrogen bonding strengths at different H-bonding sites of PACO has been looked into. The hydrogen bonds formed through the H-bond accepting carbonyl moiety in PACO. 3H(2)O cluster appears to get weaker in the excited states while that formed through the H-bond donating amino moiety gets much stronger, compared to their ground state counterpart. The simultaneous strengthening of H-bonds at one site and weakening at another in the S1 and S2 states may have link to the overall stabilization of the clusters in the excited states relative to the ground state as observed experimentally. (C) 2013 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2014-10-15T15:35:26Z
2014-10-15T15:35:26Z
2013
 
Type Article
 
Identifier CHEMICAL PHYSICS, 425148-155
0301-0104
1873-4421
http://dx.doi.org/10.1016/j.chemphys.2013.09.001
http://dspace.library.iitb.ac.in/jspui/handle/100/15167
 
Language en