《9-(4,5-二硫甲基-1,3-二硫杂环戊烯-2-甲叉基)蒽-10(9H)-酮的合成及量子化学计算》.pdf.pdf

第篷需:!L一. !!垒錾叁坠竺堡垒垒篁!!塑,!!!!:!堡! !!竺!竺!竺!坠!!!! 一一一:————————竺二竺兰些竺三些!!一 9.(4,,-甲叉基)蒽-10(9H}-酮的合成及量子化学计算朱玉兰。一6 阚玉和。,e 林元奎6 潘万龙6 (n淮阴师范学院化学系淮安223001) (6延边大学理工学院化学系延吉133002) (。东北师范大学化学学院功能材料化学研究所长春130024) 崔亨波6 摘要设计合成了一种新的具有Ⅱ盱A结构的有机分子,9.(4,5一二硫甲基一i,3-二硫杂环戊烯一2一甲叉基)蒽一tO(9H).酮(q。H140&).以1H ,元素分析和UV-vis进行了表征运用Gauss|an 98量子化学程序包,采用B3LYP密度泛函(DFT)的方法,在6dlG(d)水平上对分子的几何构型进行了优化,在优化的基础上用TDDFT的方法计算了化合物的电子光谱,,其第一超极化率卢较大,为 ×10一”E'$1x. 关键词葸醌衍生物,电子光谱,二阶非线性光学性质,密度泛函理论 Synthesis of9-(4,5-Bis·(metyl曲)·1,3-dithiol-2-ylidene)anthracen- 10(9H)-one and ItsQuantum Chemical Calculation ZttU,Yu,Lan+·n— KAN,Yu—fie?LIN,Yuan—Kui PAN,War-Lon96 SU,Zhong—Min+一 CUI,Heng-B05 (。Department。,凸∞妇y,强咖Teachers 223001) (6Deparmtent旷Chemistry,Science andE,目cineering &ian Unitersity,孙埘133002) (。Institute旷Functional Mate,ridChemistry,Nonheast Normal Unimrs如, 130024) Abstract 9-(4,5-Bis一(metylthio)-1,3-dithiol一2-ylidene)anthracen-10(9H)-one(C19 H14OS4)has been molecular structure wss identified and eharacterized by 1H NMR。FnR。 and elemental electrochemical pmperti∞of c19H14OS4 have been studiedby electronic spectrum ofC19HNOS4 was studied byusing TDDKF method oH thebasisoftheoptimized geomet6es withB3LYP / obtained results are consistent witht}lose oftheexperi