Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM.

Journal of Molecular Modeling
Sivaprasad MitraSteven R Kirk

Abstract

Excited state intramolecular proton transfer (ESIPT) reaction along the O-H[Symbol: see text][Symbol: see text][Symbol: see text][Symbol: see text]O hydrogen bond of o-hydroxy benzaldehyde (OHBA), methyl salicylate (MS) and salicylic acid (SA) was investigated by ab-initio quantum chemical calculation and theory of atoms and molecules (QTAIM) for the first time. Variation in several geometric as well as QTAIM parameters along the reaction coordinate was monitored in the fully relaxed excited state potential energy curve (PEC) obtained from intrinsic reaction coordinate (IRC) analysis. Although, the excited state barrier height for the forward reaction (∆E (0) (#) ) reduces substantially in all the systems, MS and SA do not show any obvious asymmetry for proton transfer. For MS and SA, the crossover of the bond index as well as the lengths of the participating bonds at the saddle point is assigned due to this symmetry in accordance with bond energy - bond order (BEBO) model, which does not hold true in OHBA both in the ground and excited states. Bond ellipticity, covalent and metallic character were examined for different structures along the...Continue Reading

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Citations

May 6, 2014·Journal of Molecular Graphics & Modelling·S P Keerthana, P Kolandaivel
Aug 19, 2015·Physical Chemistry Chemical Physics : PCCP·Luis Gutiérrez-ArzaluzJorge Peón
Sep 28, 2016·Journal of Computational Chemistry·Ming Xing HuMichael Filatov
May 26, 2018·Journal of Computational Chemistry·Milena PetkovićMihajlo Etinski
Aug 22, 2020·Chemistry : a European Journal·Alberto Fernández-AlarcónTomás Rocha Rinza
Feb 6, 2014·The Journal of Physical Chemistry. a·Luís Pinto da SilvaJoaquim C G Esteves da Silva

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