Charge Transfer Enhancement in the D-pi-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study

Kang Guo-Jun; Song Chao; Ren Xue-Feng

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Charge Transfer Enhancement in the D-pi-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study

机译：D-pi-A型卟啉染料中电荷转移的增强：密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）的研究

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The electronic geometries and optical properties of two D-pi-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Delta rho) between the excited state and ground state, it was found that the introduction of N(CH3)(2) and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH3)(2) and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH3)(2) groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE), and free energy change (Delta G(inject)), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

机译：通过密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）系统研究了两种D-pi-A型锌卟啉染料（NCH3-YD2和TPhe-YD）的电子几何结构和光学性质。通过改变著名的基于卟啉的敏化剂YD2-o-C8的电子给体，显着改变了电荷转移增强的起源。充分研究了染料与TiO2团簇结合前后的分子几何结构和光物理性质。从自然键轨道（NBO）的分析，扩展电荷分解分析（ECDA）以及激发态和基态之间的电子密度变化（Delta rho），发现引入了N（CH3）（2）和与YD2-o-C8相比，1,1,2-三苯基乙烯基增强了分子内电荷转移（ICT）特性。 N（CH3）（2）和1,1,2-三苯乙炔基团对吸收波长和跃迁具有显着影响。供体部分带有N（CH3）（2）基团的NCH3-YD2是改善染料与TiO2表面，具有效率（LHE）的光和自由能变化（Delta G（inject））之间相互作用的有效方法，它有望成为用于染料敏化太阳能电池（DSSC）的高效染料。

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《Molecules》 |2016年第12期|共12页
作者
Kang Guo-Jun; Song Chao; Ren Xue-Feng;
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正文语种 eng
中图分类有机化学;
关键词
DSSCs; charge transfer; DFT; porphyrin;

机译：DSSC;电荷转移;DFT;卟啉;

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1. Charge Transfer Enhancement in the D-pi-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study [J] . Kang Guo-Jun, Song Chao, Ren Xue-Feng Molecules . 2016,第12期

机译：D-pi-A型卟啉染料中电荷转移的增强：密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）的研究
2. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study [J] . Guo-Jun Kang, Chao Song, Xue-Feng Ren Molecules . 2016,第12期

机译：D-π-A型卟啉染料中电荷转移的增强：密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）的研究
3. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study [J] . Guo-Jun Kang, Chao Song, Xue-Feng Ren Molecules . 2016,第12期

机译：D-π-A型卟啉染料中电荷转移的增强：密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）的研究
4. The photoluminescence properties of the alkali metals functionalized adamantane studied by using linear-response time-dependent density functional theory (TD-DFT) calculations [C] . Nikorn Shinsuphan, Sriprajak Krongsuk, Vittaya Amornkitbamrung Thailand International Nanotechnology Conference . 2016

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5. Density functional theory studies of photoinduced electron excitation and transfer of organic dyes for photodynamic therapy, solar cells, and fluorescence sensor applications. [D] . Weerasinghe, Krishanthi Chandima. 2016

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6. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study [O] . Guo-Jun Kang, Chao Song, Xue-Feng Ren 2016

机译：D-π-A型卟啉染料中电荷转移的增强：密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）的研究
7. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study [O] . Guo-Jun Kang, Chao Song, Xue-Feng Ren 2016

机译：D-π-a型卟啉染料中的电荷转移增强：密度泛函理论（DFT）和时间密度泛函理论（TD-DFT）研究
8. Density Functional Theory (DFT) Study of the Proposed Insensitive High Energy Density Material (IHEDM) 2-(Nitroaminomethylene)-4,5- Dinitrocyclopenta- 3,5-Di-Nitroamine (NDDN) [R] . Miller, M. E. 2011

机译：密度泛函理论（DFT）研究提出的不敏感高能量密度材料（IHEDm）2-（硝基氨基亚甲基）-4,5-二硝基环戊-3,5-二硝基胺（NDDN）

Charge Transfer Enhancement in the D-pi-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study

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