A time-dependent density-functional theory investigation of the fluorescence behavior of related cyano and di-cyano isomers of 4-(N, N-dimethylamino) benzonitrile

Jodicke CJ.; Luthi HP.

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A time-dependent density-functional theory investigation of the fluorescence behavior of related cyano and di-cyano isomers of 4-(N, N-dimethylamino) benzonitrile

机译：随时间变化的密度泛函理论研究4-（N，N-二甲基氨基）苄腈的相关氰基和二氰基异构体的荧光行为

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We present a time-dependent density-functional theory investigation of the absorption and emission energies for 2-CDMA, 3,5-DCDMA, and 3,4-DCDMA. Ground state geometries were optimized using density functional theory (DFT). Using the TICT (twisting intramolecular charge transfer) model to investigate the potential energy surface, we find that the non-dual fluorescence experimentally observed for all systems is explained by the presence of a large energy gap between the first and the second excited states. Our previous classification [submitted to JACS] established within the TICT model for this family of compounds also holds for the present systems. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 31]

机译：我们提出了一种随时间变化的密度泛函理论，对2-CDMA，3,5-DCDMA和3,4-DCDMA的吸收和发射能量进行了研究。使用密度泛函理论（DFT）优化了基态的几何形状。使用TICT（扭曲的分子内电荷转移）模型研究势能表面，我们发现实验观察到的所有系统的非双重荧光是由在第一和第二激发态之间存在较大的能隙引起的。在TICT模型中针对该化合物家族建立的我们先前的分类（提交JACS）也适用于当前系统。（C）2002 Elsevier Science B.V.保留所有权利。 [参考：31]

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《Chemical Physics Letters》 |2003年第6期|共7页
作者
Jodicke CJ.; Luthi HP.;
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正文语种 eng
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Intramolecular charge-transfer; Molecular-orbital methods; Dual fluorescence; Excited-states; Basis sets; Aminobenzonitriles; Spectra; Dmabn; Tict;

机译：分子内电荷转移;分子轨道方法;双荧光;激发态;基态;氨基苄腈;光谱;Dmab;Tict;

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1. A time-dependent density-functional theory investigation of the fluorescence behavior of related cyano and di-cyano isomers of 4-(N, N-dimethylamino) benzonitrile [J] . Jodicke CJ., Luthi HP. Chemical Physics Letters . 2003,第5a6期

机译：随时间变化的密度泛函理论研究4-（N，N-二甲基氨基）苄腈的相关氰基和二氰基异构体的荧光行为
2. Time-Dependent Density-Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor-Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisopropylamino)b [J] . Christine Jodicke Jamorski, Mark E.Casida The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2004,第22期

机译：4-（N，N-二甲基氨基）苄腈样供体-受体体系4-（N，N-二乙基氨基）苄腈和4-的荧光行为随烷基链大小变化的时变密度泛函理论研究（N，N-二异丙基氨基）b
3. Time-Dependent Density-Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor-Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisopropylamino)b [J] . Christine Jodicke Jamorski, Mark E.Casida The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2004,第22期

机译：4-（N，N-二甲基氨基）苄腈样供体-受体体系4-（N，N-二乙基氨基）苄腈和4-的荧光行为随烷基链大小变化的时变密度泛函理论研究（N，N-二异丙基氨基）b
4. Intramolecular Charge Transfer Dynamics of a Planarized Analogue of 4-(dimethylamino)benzonitrile (DMABN) by Time-Resolved Fluorescence [C] . Myeongkee Park, So Young Kim, D. Im, International Conference on Ultrafast Phenomena . 2013

机译：通过时间分辨荧光对4-（二甲基氨基）苄腈（DMABN）的平坦化类似物的分子内电荷动力学
5. Strong-field time-dependent density-functional theory: Harmonic generation in molecular nitrogen. [D] . Mack, Michael R. 2012

机译：强场时变密度泛函理论：分子氮中的谐波产生。
6. 4-(4-Cyanobenzoylmethyl)benzonitrile [O] . Wenxiang Wang, Hong Zhao 2015

机译：4-（4-氰基苯甲酰基甲基基）苄腈
7. Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals [O] . -1

机译：用于模拟有机多组分晶体固态荧光发射的时间依赖性密度功能理论

A time-dependent density-functional theory investigation of the fluorescence behavior of related cyano and di-cyano isomers of 4-(N, N-dimethylamino) benzonitrile

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