中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Novel infrared spectra for intermolecular dihydrogen bonding of the phenol-borane-trimethylamine complex in electronically excited state
作者: Zhao, Guang-Jiu;  Han, Ke-Li
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-07-14
DOI: 10.1063/1.2752808
卷: 127, 期:2
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The intermolecular dihydrogen bonding in the electronically excited states of the dihydrogen-bonded phenol-BTMA complex in gas phase was theoretically investigated using the time-dependent density functional theory method for the first time. It was theoretically demonstrated that the S-1 state of the dihydrogen-bonded phenol-BTMA complex is a locally excited state, in which only the phenol moiety is electronically excited. The infrared spectra of the dihydrogen-bonded phenol-BTMA complex in ground state and the S-1 state were calculated at both the O-H and B-H stretching vibrational regions. A novel infrared spectrum of the dihydrogen-bonded phenol-BTMA complex in the electronically excited state was found. The stretching vibrational absorption bands of the dihydrogen-bonded O-H and B-H groups are very strong in the ground state, while they are disappeared in the S-1 state. At the same time, a new strong absorption band appears at the C = O stretching region. From the calculated bond lengths, it was found that both the O-H and B-H bonds in the dihydrogen bond O-H center dot H-B are significantly lengthened in the S-1 state of the dihydrogen-bonded phenol-BTMA complex. However, the C-O bond in the phenol moiety is markedly shortened in the excited state, and then has the characteristics of C = O group. Furthermore, it was demonstrated that the intermolecular dihydrogen bonds in the electronically excited state of the dihydrogen-bonded phenol-BTMA complex are strengthened, since calculated H center dot H distance is drastically shortened in the S-1 state. (C) 2007 American Institute of Physics.
关键词[WOS]: OH STRETCHING VIBRATIONS ;  HYDROGEN-BONDS ;  GAS-PHASE ;  AB-INITIO ;  DIMETHYLAMINE COMPLEX ;  ANTHRANILIC ACID ;  DYE MOLECULES ;  HIGH-PRESSURE ;  DYNAMICS ;  CLUSTERS
语种: 英语
WOS记录号: WOS:000248020000015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140723
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

Recommended Citation:
Zhao, Guang-Jiu,Han, Ke-Li. Novel infrared spectra for intermolecular dihydrogen bonding of the phenol-borane-trimethylamine complex in electronically excited state[J]. JOURNAL OF CHEMICAL PHYSICS,2007,127(2).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhao, Guang-Jiu]'s Articles
 [Han, Ke-Li]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhao, Guang-Jiu]‘s Articles
 [Han, Ke-Li]‘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!
Powered by CSpace