2,3,9,10,16,17,23,24-八乙硫基酞菁的合成与理论研究  

Synthesis and Theoretical Study of 2,3,9,10,16,17,23,24-Octaethylthio Phthalocyanine

作　　者：闫金雪 蔡雪[1] 姜力 马悦 YAN Jinxue;CAI Xue;JIANG Li;MA Yue(College of Chemistry and Chemical Engineering,Mudanjiang Normal University,Mudanjiang 157011,China)

机构地区：[1]牡丹江师范学院化学化工学院,黑龙江牡丹江157011

出　　处：《牡丹江师范学院学报（自然科学版）》2022年第1期61-64,共4页Journal of Mudanjiang Normal University：Natural Sciences Edition

基　　金：国家自然科学基金资助项目(21101088)。

摘　　要：设计合成在酞菁2,3,9,10,16,17,23,24位(β位)八乙硫基取代的分子:2,3,9,10,16,17,23,24-八乙硫基酞菁分子β-(SC_(2)H_(5))_(8)-H_(2)Pc,并对该分子进行红外吸收光谱表征和理论研究.采用密度泛函理论(DFT)在B3LYP/6-31G(d)水平上对2,3,9,10,16,17,23,24-八乙硫基酞菁分子进行结构优化,模拟其红外吸收光谱.模拟与实验红外振动吸收峰拟合曲线呈线性关系,相关系数R^(2)=0.998,二者符合较好.A 2,3,9,10,16,17,23,24-position(β-position)octasubstituted phthalocyanine with ethylthio group β-(SC_(2)H_(5))_(8)-H_(2)Pc,was designed and synthesized.This molecule infrared absorption spectrum was characterized,and theoretical research was carried out.Density functional theory(DFT)was used to optimized β-(SC_(2)H_(5))_(8)-H_(2)Pc at B3LYP/6-31G(d)level,IR spectrum of β-(SC_(2)H_(5))_(8)-H_(2)Pc was simulated.The simulated and experimental vibration absorption peaks were fitted.The fitted curve shows a linear relationship,the correlation coefficient R^(2)=0.998.The computed results show a good agreement with the tested results.

关 键 词：酞菁取代 密度泛函理论 振动光谱 前线分子轨道 

分 类 号：O625[理学—有机化学]