中国科学院化学研究所机构知识库
Advanced  
ICCAS OpenIR  > 有机固体实验室  > 期刊论文
题名: Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations
作者: Ma, Huili1; Shi, Wen1; Ren, Jiajun1; Li, Wenqiang1; Peng, Qian2; Shuai, Zhigang1
刊名: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
发表日期: 2016-08-04
卷: 7, 期:15, 页:2893-2898
收录类别: SCI
英文摘要: Room temperature phosphorescence (RTP) from pure organic material is rare due to the low phosphorescence quantum efficiency. That is why the recent discovery of crystallization induced RTP for several organic molecules aroused strong interests. Through a combined quantum and molecular mechanics CASPT2/AMBER scheme taking terephthalic acid (TPA) as example, we found that electrostatic interaction not only can induce an enhanced radiative decay T-1 -> S-0 through the dipole-allowed S-1 intermediate state, but also can hinder the nonradiative decay process upon crystallization. From gas phase to crystal, the nature of S-1 state is converted to (1)(pi,pi*) from (1)(n,pi*) character, enhancing transition dipole moment and serving as an efficient intermediate radiative pathway for T-1 -> S-0 transition, and eventually leading to a boosted RTP. The intermolecular packing also blocks the nonradiative decay channel of the high-frequency C=O stretching vibration with large vibronic coupling, rather than the conventional low-frequency aromatic rotation in crystal. This mechanism also holds for other organic compounds that contain both ketones and aromatic rings.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35341
Appears in Collections:有机固体实验室_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China
2.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Ma, Huili]'s Articles
[Shi, Wen]'s Articles
[Ren, Jiajun]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Ma, Huili]‘s Articles
[Shi, Wen]‘s Articles
[Ren, Jiajun]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2017  中国科学院化学研究所 - Feedback
Powered by CSpace