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Direct Visual Evidence for Neutral and Charged Hexaphyrin Aromaticity with and without Keto-Defect
Shan Zhang,Peng Song*,Sha Wang,Yu-ling Chu,Yuan-zuo Li,Zhong Yang,Yong Ding,Feng-cai Ma*
Author NameAffiliationE-mail
Shan Zhang Department of Physics, Liaoning University, Shenyang 110036, China  
Peng Song* Department of Physics, Liaoning University, Shenyang 110036, China songpeng@lnu.edu.cn 
Sha Wang Department of Physics, Liaoning University, Shenyang 110036, China  
Yu-ling Chu Physical and Electronic and Information Engineering Institute, Chifeng University, Chifeng 024001, China  
Yuan-zuo Li College of Science, Northeast Forestry University, Harbin 150040, China  
Zhong Yang Department of Physics, Liaoning University, Shenyang 110036, China  
Yong Ding Department of Physics, Liaoning University, Shenyang 110036, China  
Feng-cai Ma* Department of Physics, Liaoning University, Shenyang 110036, China mafengcai@lnu.edu.cn 
Abstract:
We use density functional theory and time-dependent together with a set of extensive mul-tidimensional visualization techniques to characterize the influence of keto effect on charge distribution at ground state and electronic transitions for neutral and charged hexaphyrin aromaticity with and without keto-defect. It is found that the aromaticity is the key fac-tor to influence the ground state Mulliken charges distribution properties, other than the meso-aryl-substituted effect. But with the enhancement of the keto-defect, the distributionchanges of Mulliken charges on the hexaphyrin groups are larger than those on the pentaflu-orophenyl substituted groups, following with the aromaticity changes from nonaromatic toaromatic. Furthermore, through characterizing by transition density and charge difference density, direct visual evidence for neutral and charged aromaticity with and without keto-defect can be clearly derived, and the ability of charge transfer between units of monoradical (nonaromaticity) and singlet biradical (aromaticity) forms is much stronger than that of neutral forms.
Key words:  Aromaticity, Keto-defect, Porphyrin, Charge difference density, Transition density
FundProject:
酮缺陷对中性和带电六卟啉芳香性影响的直接可视化研究
张山,宋朋*,汪沙,初玉玲,李源作,杨忠,丁勇,马凤才*
摘要:
利用含时密度泛函理论研究了酮缺陷对中性和带电六卟啉芳香性的影响,并使用多维可视化技术给出了该体系基态电荷分布和电子跃迁的直观图像. 研究结果表明,芳香性是决定这类体系基态密立根电荷分布的主要因素;酮缺陷效应使得体系基态的密立根电荷分布更多地局域在六卟啉基团上,在这类体系的五氟苯基取代基上密立根电荷布居较少,同时使得体系的芳香性发生改变. 进一步,通过计算体系的跃迁密度和电荷差分密度,可视化了酮缺陷对中性和带电六卟啉芳香性的影响. 结果表明,酮缺陷加强了体系电荷转移的能力.
关键词:  芳香性,酮缺陷,卟啉,电荷差分密度,跃迁密度
DOI:10.1088/1674-0068/25/05/563-570
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