|本期目录/Table of Contents|

[1]施红,朱红军.1-烷基-2-取代苯并咪唑类化合物的结构和光电性能的理论研究[J].南京工业大学学报(自然科学版),2016,38(06):99-106.[doi:10.3969/j.issn.1671-7627.2016.06.017]
 SHI Hong,ZHU Hongjun.Structure and photophysic properties of 1-alkyl-2-substutited benzimidazoles with DFT calculation[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2016,38(06):99-106.[doi:10.3969/j.issn.1671-7627.2016.06.017]
点击复制

1-烷基-2-取代苯并咪唑类化合物的结构和光电性能的理论研究()
分享到:

《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
38
期数:
2016年06期
页码:
99-106
栏目:
出版日期:
2016-11-15

文章信息/Info

Title:
Structure and photophysic properties of 1-alkyl-2-substutited benzimidazoles with DFT calculation
文章编号:
1671-7627(2016)06-0099-08
作者:
施红1朱红军2
1.江苏信息职业技术学院 机电工程学院,江苏 无锡 214153; 2. 南京工业大学 化学与分子工程学院,江苏 南京 211800
Author(s):
SHI Hong1ZHU Hongjun2
1.School of Electrical and Mechanical Engineering, Jiangsu Vocational College of Information Technology, Wuxi 214153, China; 2.College of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing 211800, China
关键词:
苯并咪唑 密度泛函理论 光电性能
Keywords:
benzimidazole DFT photophysic properties
分类号:
O626
DOI:
10.3969/j.issn.1671-7627.2016.06.017
文献标志码:
A
摘要:
采用密度泛函理论(DFT)计算方法和单组态相关(CIS)方法对合成的一系列1-烷基-2-取代苯并咪唑类化合物(a~g)的基态和激发态进行优化,得到了前线分子轨道、电子亲和势、第一电离能、吸收光谱和发射光谱等参数,分析各类参数并与实验结果进行对比研究,理论结果与实验结果具有较高的一致性。同时,通过对材料分子和电子层面的理论研究揭示了材料结构和性能之间的关系,为今后有机光电材料的设计和发展提供了一定的理论指导。
Abstract:
The theoretical calculations of several 1-aklyl-2-substituted benzimidazoles(a-g)were performed systematically on their spectroscopic properties, charge transfer properties and frontier orbital energy from the point of their molecular electronic structure, electron affinity, ionization energy and reorganization energy via density functional theory(DFT)and configuration interaction with single excitations(CIS). A good correlation between the theoretical data and the experimental ones was found and the results of the structure-property correlations could provide a theoretical guidance for the further design and development of excellent organic optical materials.

参考文献/References:

[1] KOPEL P,WAWRZAK D,CIHALOVA K,et al.Biological activity and molecular structures of bis(benzimidazole)and trithiocyanurate complexes [J].Molecules,2015,20:10360.
[2] TAKIZAWA S Y,MONTERS V A,ANZENBACHER P.Phenylbenzimidazole-based new nipolar host materials for efficient phosphorescent organic light-emitting diodes [J].Chemistry of material,2009,21(12):2452.
[3] LAI M Y,CHEN C H,HUANG W S,et al.Benzimidazole/amine-based compounds capable of ambipolar transport for application in single-layer blue-emitting OLEDs and as hosts for phosphorescent emitters [J].Angewandte chemie international edition,2008,47(3):581.
[4] HUANG W S,LIN J T,CHEIN C H,et al.Highly phosphorescent bis-cyclometalated iridium complexes containing benzoimidazole-based ligands [J].Chemistry of material,2004,16(12):2480.
[5] 胡波,齐晓影.基于2,1,3-苯并噻二唑衍生物的有机发光材料的设计与性质的理论研究[J].化学应用与研究,2012,24(2):168.
[6] SHI H,WU T,ZHU H J.Synthesis and performance research on novel fluorescence-traced benzimidazolemonomers [J] Journal of heterocyclic chemistry,2014,51:E71.
[7] EATON D F.Reference materials for fluorescence measurement[J].Pure applied chemistry,1988,60:1107.
[8] HONHENBERG P,HONHN W.Inhomogeneous electron gas[J].Physical review B,1964,136:864.
[9] KOHN W,SHAM L J.Self-consistent equations including exchange and correlation effects [J].Physical review A,1965,140:1133.
[10] ROSTAMPOUR E,KOOHI A.Optical and magneto-optical properties of the endohedral complex La@C-82 crystal:a Hartree-Fock single-excitation configuration interaction model study[J].Journal of modern optics,2014,61(14):1195.
[11] YANG S Y,KAN Y H,YANG G C,et al.TD-DFT investigation on the low-lying excited states of spiro-bithiophene [J].Chemical physics letters,2006,429(1/2/3):180.
[12] YINAN S,HOHENSTEIN E G,LEVINE B G.Configuration interaction singles natural orbitals:an orbital basis for an efficient and size intensive multireference description of electronic excited states [J].Journal of chemical physics,2015,142(2):1.
[13] XIE N,CHEN Y.Synthesis and photophysical properties of 1,4-bis(4,5-diarylimidazol)benzene dyes [J].Journal of photochemistry and photobiology B,2007,189(2/3):253.
[14] MORISAKI Y,ISHIDA T,CHUIO Y.Synthesis and optical properties of novel through-space π-conjugated polymers having a dithia [3,3] metacyclophane skeleton in the main chain [J].Polymer journal,2003,35:501.
[15] MARCUS R A.Electron transfer reactions in chemistry:theory and experiment[J].Reviews of modern physics,1993,65:599.
[16] AMITI M,LELJ F.Are UV-Vis and luminescence spectra of Alq3 δ-phase compatible with the presence of the fac-Alq3 isomer:a TD-DFT investigation [J].Chemical physics letter,2002,358:144.

相似文献/References:

[1]王成,何春燕,崔文文,等.平面的BCnN(n=1~5)团簇的结构和稳定性[J].南京工业大学学报(自然科学版),2012,34(03):8.[doi:10.3969/j.issn.1671-7627.2012.03.002]
 WANG Cheng,HE Chunyan,CUI Wenwen,et al.Structure and stability of planar BCnN(n=1~5)[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2012,34(06):8.[doi:10.3969/j.issn.1671-7627.2012.03.002]
[2]蔡璐,郭晓静,黎军,等.H2S在清洁和羟基化TiO2-B(100)表面吸附的密度泛函理论研究[J].南京工业大学学报(自然科学版),2015,37(03):114.[doi:10.3969/j.issn.1671-7627.2015.03.021]
 CAI Lu,GUO Xiaojing,LI Jun,et al.Density functional theory for H2S adsorption on clean and hydroxylated TiO2-B(100)surfaces[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2015,37(06):114.[doi:10.3969/j.issn.1671-7627.2015.03.021]

备注/Memo

备注/Memo:
收稿日期:2015-11-02
基金项目:江苏省自然科学基金青年基金(BK20150123)
作者简介:施红(1981—),女,江苏苏州人,副研究员,主要研究方向为有机光电材料,E-mail:shishi722@sina.com.
引用本文:施红,朱红军.1-烷基-2-取代苯并咪唑类化合物的结构和光电性能的理论研究[J].南京工业大学学报(自然科学版),2016,38(6):99-106..
更新日期/Last Update: 2016-12-20