Excited-state proton transfer in 4-2′-hydroxyphneylpyridine: full-dimensional surface-hopping dynamics simulations-Reference-Cited by-同舟云学术

Excited-state proton transfer in 4-2′-hydroxyphneylpyridine: full-dimensional surface-hopping dynamics simulations

Published:2016 Issue:88 Volume:6 Page:85574-85581
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Guo Wei-Wei¹²³⁴⁵,Liu Xiang-Yang¹²³⁴⁵,Chen Wen-Kai¹²³⁴⁵,Cui Ganglong¹²³⁴⁵

Affiliation:

1. Key Laboratory of Theoretical and Computational Photochemistry

2. Ministry of Education

3. College of Chemistry

4. Beijing Normal University

5. Beijing 100875

Abstract

We have employed combined electronic structure calculations and “on-the-fly” fewest switches surface-hopping dynamics simulations to study the S₁ excited-state intramolecular proton transfer (ESIPT) and decay dynamics of 4-(2′-hydroxyphenyl)pyridine.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA17827H

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