Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters

The excited-state dynamics simulations of 2-(2′-hydroxyphenyl) benzoxazole (HBO) and hydrated HBO were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H2O), two different pathways (A) the exci...

Full description

Saved in:

Bibliographic Details
Main Authors:	Rathawat Daengngern, Nawee Kungwan
Format:	Journal
Published:	2018
Subjects:	Chemistry Physics and Astronomy
Online Access:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84904572709&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/53349
Tags:	Add Tag No Tags, Be the first to tag this record!
Institution:	Chiang Mai University

id	th-cmuir.6653943832-53349
record_format	dspace
spelling	th-cmuir.6653943832-533492018-09-04T10:00:58Z Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters Rathawat Daengngern Nawee Kungwan Chemistry Physics and Astronomy The excited-state dynamics simulations of 2-(2′-hydroxyphenyl) benzoxazole (HBO) and hydrated HBO were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H2O), two different pathways (A) the excited-state intramolecular proton transfer (PT) and (B) the excited-state intermolecular PT through hydrogen-bonded network occur. PT time of free HBO is ultrafast at 28 fs, whereas, the PT time of HBO(H2O) takes longer with time range of 43-193 fs depending on the initial structure. The slow PT process of HBO(H2O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. © 2014 Elsevier B.V. All rights reserved. 2018-09-04T09:47:28Z 2018-09-04T09:47:28Z 2014-08-05 Journal 00092614 2-s2.0-84904572709 10.1016/j.cplett.2014.06.041 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84904572709&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/53349
institution	Chiang Mai University
building	Chiang Mai University Library
country	Thailand
collection	CMU Intellectual Repository
topic	Chemistry Physics and Astronomy
spellingShingle	Chemistry Physics and Astronomy Rathawat Daengngern Nawee Kungwan Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
description	The excited-state dynamics simulations of 2-(2′-hydroxyphenyl) benzoxazole (HBO) and hydrated HBO were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H2O), two different pathways (A) the excited-state intramolecular proton transfer (PT) and (B) the excited-state intermolecular PT through hydrogen-bonded network occur. PT time of free HBO is ultrafast at 28 fs, whereas, the PT time of HBO(H2O) takes longer with time range of 43-193 fs depending on the initial structure. The slow PT process of HBO(H2O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. © 2014 Elsevier B.V. All rights reserved.
format	Journal
author	Rathawat Daengngern Nawee Kungwan
author_facet	Rathawat Daengngern Nawee Kungwan
author_sort	Rathawat Daengngern
title	Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
title_short	Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
title_full	Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
title_fullStr	Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
title_full_unstemmed	Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
title_sort	dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters
publishDate	2018
url	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84904572709&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/53349
_version_	1681424118665183232

Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters

Similar Items