Optimization of Virtual Light-Harvesting Antennas Part I: Poly-Nuclear Complexes of Bis-( 4'-substituted-2, 2'; 6', 2' -terpyridino) Group III and Group IV Elements

Abdulkhalik S. Alkazzaz; Walid Y. Yousif; Saba Q. Hassan

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Optimization of Virtual Light-Harvesting Antennas Part I: Poly-Nuclear Complexes of Bis-( 4'-substituted-2, 2'; 6', 2' -terpyridino) Group III and Group IV Elements

机译：虚拟光收集天线的优化第一部分：Bis-（4'-取代-2，2'; 6'，2“ -terpyridino）III和IV组元素的多核络合物

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Semiempincal calculations were performed on complexes of 4-substituted-2,2';6',2" -terpyridino group III and group IV elements. The energy values obtained for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were subjected to conditional sequence optimization (LUMO_(donor) < LUMO_(acceptor) and HOMO_(donor) < HOMO_(acceptor). The virtual libraries of candidate antennas obtained were subjected to screening to find the structures with the highest drop potential and obtain the lead antennas. Hence, this study demonstrates the application of combinatorial principles in the field of optoelectronics.

机译：对4-取代的2,2'; 6'，2“-叔吡啶基Ⅲ族和Ⅳ族元素的配合物进行半经验计算。获得的最高占据分子轨道（HOMO）和最低未占据分子轨道（对LUMO）进行条件序列优化（LUMO_（donor）

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来源
《Arabian Journal for Science and Engineering》 |2011年第4期|p.501-515|共15页
作者
Abdulkhalik S. Alkazzaz; Walid Y. Yousif; Saba Q. Hassan;
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作者单位

Department of Chemistry, College of Science, Mosul University, Mosul, Iraq;

Department of Basic Science, College of Agriculture and Forestry, Mosul University, Mosul, Iraq;

Department of Computer Systems, Technical Institute in Mosul, Mosul, Iraq;

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收录信息美国《科学引文索引》(SCI);
原文格式 PDF
正文语种 eng
中图分类
关键词
computational chemistry; polynuclear complexes of 2,2'; 6',2"-terpyridino; light harvesting antenna; conditional sequence optimization; combinatorial libraries;

机译：计算化学;2,2';6';2“ -terridridino多核复合物;光收集天线;条件序列优化;组合库;

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Optimization of Virtual Light-Harvesting Antennas Part I: Poly-Nuclear Complexes of Bis-( 4'-substituted-2, 2'; 6', 2' -terpyridino) Group III and Group IV Elements

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