卟啉类自组装单体的量化计算筛选  

Quantum chemical computation of monomer screening for self-assembled porphyrin

作　　者：朱炜[1] 窦帅 王嘉伟 车远军 袁双平 刘斌[1] 李庆[1] ZHU Wei;DOU Shuai;WANG Jiawei;CHE Yuanjun;YUAN Shuangping;LIU Bin;LI Qing(School of Environmental and Chemical Engineering,Xi’an Polytechnic University,Xi’an 710048,China;Xi’an Dingxin Boyuan Energy Technology Co.Ltd.,Xi’an 710000,China)

机构地区：[1]西安工程大学环境与化学工程学院,陕西西安710048 [2]西安鼎新博源能源科技有限公司,陕西西安710000

出　　处：《纺织高校基础科学学报》2022年第3期56-65,79,共11页Basic Sciences Journal of Textile Universities

基　　金：国家自然科学基金(22078253);陕西省自然科学基础研究面上项目(2022JM-092);西安市科技计划先进制造业技术攻关项目(21XJZZ0015);西安市碑林区应用技术研发项目(GX2212)。

摘　　要：为进一步提高卟啉基自组装光催化剂的性能,先使用密度泛函理论对10种备选单体进行理论筛选,从偶极矩、氢键数量、能带间隙等3个方面考虑,H_(6)TCPC在10种待选单体中性能最好;然后,使用含时密度泛函理论对H_(6) TCPC的激发态进行计算,得到其紫外可见光谱,并使用电子-空穴分析、片段间电荷转移方法对S1~S5的5个激发态进行分析,确定其激发类型,绘制了电子-空穴图、Chole-Cele图、Sr函数图;计算了D、Sr、H、t、E_(coul)、HDI和EDI等7种指数;最终得到S1激发态的各组成原子对电子和空穴的贡献和各组成片段间的电子转移量。In order to further improve the performance of porphyrin-based self-assembled photocatalyst,ten monomers were theoretically screened by density functional theory,and H_(6)TCPC was selected to be the best among the ten monomers from the three aspects of dipole moment,hydrogen bond number and band gap.Then,the excited states of H_(6) TCPC were calculated by time-dependent density functional theory,and its UV-vis spectra were obtained.The five excited states of S1~S5 were analyzed by electron-hole analysis and inter-fragment charge transfer method,and the excitation types were determined.The electron-hole diagram,the Chole-Cele diagram,and the Sr function diagram were drawn.Seven indices D,Sr,H,T,E_(coul),HDI and EDI were calculated,and the contribution of each component atom to electron and hole and the amount of electron transfer between each component fragment of S1 excited state were obtained.

关 键 词：自组装 卟啉 密度泛函理论 光催化剂 

分 类 号：TQ028[化学工程]