Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH) _n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation

Daengngern R.; Kungwan N.; Wolschann P.Aquino A.J.A.Lischka H.Barbatti M.

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH) _n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation

【24h】

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH) _n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation

机译：

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Ultrafast excited-state intermolecular proton transfer (PT) reactions in 7-azaindole(methanol) _n (n = 1-3) 7AI(MeOH) _n=1-3 complexes were performed using dynamics simulations. These complexes were first optimized at the RI-ADC(2)/SVP-SV(P) level in the gas phase. The ground-state structures with the lowest energy were also investigated and presented. On-the-fly dynamics simulations for the first-excited state were employed to investigate reaction mechanisms and time evolution of PT processes. The PT characteristics of the reactions were confirmed by the nonexistence of crossings between S _(ππ*) and S _(πσ*) states. Excited-state dynamics results for all complexes exhibit excited-state multiple-proton transfer (ESmultiPT) reactions via methanol molecules along an intermolecular hydrogen-bonded network. In particular, the two methanol molecules of a 7AI(MeOH) _2 cluster assist the excited-state triple-proton transfer (ESTPT) reaction effectively with highest probability of PT.

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第49期|14129-14136|共8页
作者
Daengngern R.; Kungwan N.; Wolschann P.Aquino A.J.A.Lischka H.Barbatti M.;
展开▼
作者单位

Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand;

Institute for Theoretical Chemistry, University of Vienna, W?hringerstrasse 17, A-1090 Vienna, Austria;

Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470, Mülheim an der Ruhr, Germany;

展开▼
收录信息
原文格式 PDF
正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献

1. Stable white light emission from a single organic molecule via intermolecular hydrogen bond to excited-state intermolecular proton transfer [J] . Zhou Nonglin, Liu Jun, Deng RijieShu YouXiang DexuanShao Xiaona Applied physics letters . 2023,第20期

机译：Stable white light emission from a single organic molecule via intermolecular hydrogen bond to excited-state intermolecular proton transfer
2. Solid-State Fluorescence of Excited-State Cation–Anion Intermolecular Proton Transfer in 2-(2-Hydroxypyridyl) benzothiazole [J] . Takahashi Keigo, Sambe Kohei, Kasahara YotaroTakeda TakashiHoshino NorihisaSakai Ken-ichiAkutagawa Tomoyuki Advanced Optical Materials . 2022,第11期

机译：Solid-State Fluorescence of Excited-State Cation–Anion Intermolecular Proton Transfer in 2-(2-Hydroxypyridyl) benzothiazole
3. Site-Selective Photoinduced Electron Transfer of Excited-State Intermolecular Hydrogen-Bonded Cluster in Solution [J] . Zhang Mingxing, Guo Yurong, Feng XiaJin XiaoningQiu LijuanZhu LinaCui ShenSun YanMa YaluMa XiaofeiWang HaiyuanZhao Guangjiu Journal of cluster science . 2021,第1期

机译：Site-Selective Photoinduced Electron Transfer of Excited-State Intermolecular Hydrogen-Bonded Cluster in Solution
4. Size effect of water cluster on the excited-state proton transfer in aqueous solvent [O] . Liu Yu-Hui, Chu Tian-Shu 2011

机译：size effect of water cluster on the excited-state proton transfer in aqueous solvent

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH) _n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation

摘要

著录项

相似文献

相关主题

期刊订阅