The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study

doi:10.1021/jp201145q

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	The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study
	Wang, Jing 1; Gu, Jiande1,2 ; Leszczynski, Jerzy 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2011-06-23
卷号	115 期号:24 页码:6376-6382
ISSN号	1089-5639
DOI	10.1021/jp201145q
文献子类	Article
英文摘要	Stacked models that include 9,9'-bis(6 ''-N,N,N-trimethylammonium)hexyl]fluorene-co-alt-4,7-(2,1,3-benzothiadiazole)dibromide (F(BT)F) monomer sandwiched between two stacked 2,1,3-benzothiadiazole (BT) units were explored using theoretical approaches. Molecular structures and the optical characteristics of the investigated species were investigated at the M06-2X/6-311G(d,p)//TD-M06-2X/6-311G(4) level of theory. In all models, the electronic excitation to the lowest singlet pi pi* excited state (S1(pi pi*)) is governed by the highest occupied molecular orbital to lowest unoccupied molecular orbital (HOMO -> LUMO) transitions. The obtained results suggest that stacking interaction might have only minor effects on the transition energy for both absorption and emission processes. Instead, the reduction in the excitation energy of the stacked complexes should be attributed to the dipole-dipole interaction. The larger the interaction energy of the stacked models, the bigger the observed differences between absorption-emission energies. The presence of the solvation medium with small dielectric constant may increase the absorption-emission energy differences. It is expected that the largest absorption-emission shift can be observed in the benzene solution.
资助项目	NSF[0611539] ; National Science & Technology Major Project 'Key New Drug Creation and Manufacturing Program', China[2009ZX09301-001]
WOS关键词	CATIONIC CONJUGATED POLYELECTROLYTES ; MAIN-GROUP THERMOCHEMISTRY ; DENSITY-FUNCTIONAL THEORY ; NONCOVALENT INTERACTIONS ; EXCITATION-ENERGIES ; LARGE MOLECULES ; EXCITED-STATES ; AB-INITIO ; DNA ; POLYMERS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000291709400008
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/278496]
专题	药物发现与设计中心
通讯作者	Gu, Jiande
作者单位	1.Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA; 2.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Drug Design & Discovery Ctr,State Key Lab Drug Re, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jing,Gu, Jiande,Leszczynski, Jerzy. The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2011,115(24):6376-6382.
APA	Wang, Jing,Gu, Jiande,&Leszczynski, Jerzy.(2011).The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study.JOURNAL OF PHYSICAL CHEMISTRY A,115(24),6376-6382.
MLA	Wang, Jing,et al."The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study".JOURNAL OF PHYSICAL CHEMISTRY A 115.24(2011):6376-6382.