5,15-二(二茂铁基)-卟啉酞菁钇的结构和振动光谱的密度泛函理论研究  

Theoretical study on the structure and vibrational spectroscopy of 5,15-bis(ferrocenyl)-porphyrin yttrium phthalocyanine by density functional theory

作　　者：姜力 周启 陈玉锋[1] 蔡雪[1] JIANG Li;ZHOU Qi;CHEN Yu-Feng;CAI Xue(Chemistry and Chemical Engineering Department,Mudanjiang Normal University,Mudanjiang 157000,China)

机构地区：[1]牡丹江师范学院化学化工学院,牡丹江市157000

出　　处：《原子与分子物理学报》2021年第3期41-45,共5页Journal of Atomic and Molecular Physics

基　　金：黑龙江省教育厅基本科研业务费青年项目(1353MSYQN001);牡丹江师范学院科研项目(QN2019001)。

摘　　要：本文选用混杂的B3LYP密度泛函理论方法,在Lanl2dz水平上,对5,15-二(二茂铁基)-卟啉酞菁钇[Por(Fc)_(2)]Y(Pc)的结构进行了优化,结果表明,5,15-二(二茂铁基)-卟啉酞菁钇呈现出三明治型构型,卟啉环与酞菁环呈穹型围绕在金属钇原子周围.对分子内主要的键长与键角进行了理论计算,通过频率计算,得到了5,15-二(二茂铁基)-卟啉酞菁钇[Por(Fc)_(2)]Y(Pc)的红外光谱图,与实验所得的红外光谱图进行比对,将理论计算和实验所得的光谱主要振动峰进行了线性回归拟合,相关系数为0.992,标准偏差为16.96.理论计算与实验所获得的红外光谱图基本一致,说明本文所选用的DFT理论计算方法是可行的.通过Gauss View软件对5,15-二(二茂铁基)-卟啉酞菁钇的红外谱带简正振动模式进行了指认.此外,分析讨论了5,15-二(二茂铁基)-卟啉酞菁钇[Por(Fc)_(2)]Y(Pc)的分子静电势,确定了极大值与极小值的位置.对于研究5,15-二(二茂铁基)-卟啉酞菁钇分子的性质,提供了相应的理论基础.In this paper,the structure of 5,15-bis(ferrocenyl)-porphyrin phthalocyanine yttrium [Por(Fc)_(2)]Y(Pc) molecule is optimized and calculated at density functional B3LYP level using Lanl2dz basis set.The results show that the 5,15-bis(ferrocenyl)-porphyrin yttrium phthalocyanine molecule exhibits a sandwich structure,and the porphyrin ring and the phthalocyanine ring are domed around the metal yttrium atom.The main bond lengths and bond angles in the molecule are calculated. IR spectrum was obtained from the calculation results of the frequencies,and compared with the experimental IR spectrum. By means of a line of best fit of the experimental IR frequencies versus the calculated ones in the range of 400 ~ 2000 cm-1,the correlation coefficient and the standard deviation are found to be 0. 992 and 16. 96,respectively. The theoretical calculation is basically consistent with the infrared spectrogram obtained in the experiment,which indicates that the theoretical calculation method of DFT adopted is feasible in this paper. The vibrational mode was assigned on the basis of the GaussView. In addition,the molecular electrostatic potentialwere of [Por(Fc)_(2)]Y(Pc) were discussed based on the calculate results. This study provided a theoretical support for the analysis of [Por(Fc)_(2)]Y(Pc).

关 键 词：卟啉酞菁 密度泛函理论 振动光谱 分子静电势 

分 类 号：O641.4[理学—物理化学]