Synthesis of 9-(4,5-Bis-(metylthio)-1,3-dithiol-2-ylidene) anthracen-10(9H)-one and Its Quantum Chemical Calculation

Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (12): 1916-1920. Previous Articles Next Articles

Original Articles

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

朱玉兰;阚玉和;林元奎;潘万经;苏忠民;崔享波

淮阴师范学院化学系;延边大学理工学院化学系;东北师范大学化学学院功能材料化学研究所

发布日期:2003-12-15

Synthesis of 9-(4,5-Bis-(metylthio)-1,3-dithiol-2-ylidene) anthracen-10(9H)-one and Its Quantum Chemical Calculation

Zhu Yulan;Kan Yuhe;Lin Yuankui;Pan Wanlong;Su Zhongmin;Cui Hengbo

Department of Chemistry, Huaiyin Teachers College;Department of Chemistry, Science and Enineering College, Yanbian University;Institute of Functional Material Chemistry, Northeast Normal University

Published:2003-12-15

Abstract

9-(4, 5-Bis-( metylthio)-l, 3-dithiol-2-ylidene) anthracen-10 (9H)- one ( C_(19) H_(14) OS_4 ) has been synthesized. The molecular structure was identified and characterized by ~1H NMR, FTIR, UV-vis and elemental analysis. The electrochemical properties of C_(19) H_(44) OS_4 have been studied by cyclic voltammetiy. The electronic spectrum of C_(19)H_(14)OS_4 was studied by using TDDFT method on the basis of the optimized geometries with B3LYP method. The obtained results are consistent with those of the experiment in general. The nonlinear second-order optical susceptibilities of the molecule were calculated by TDHF method, which are larger than that of anthraquinone with β value of 12.03 * 10~(-30) esu.

Key words: ANTHRAQUINONE P, ELECTRON SPECTROSCOPY, CYCLOPENTENE P, SULFUR HETEROCYCLICS COMPOUNDS, ANTHRONE P, 1HNMR, ELEMENTAL ANALYSIS, UV, NON LINEAR OPTICS

CLC Number:

O641

Cite this article

Zhu Yulan;Kan Yuhe;Lin Yuankui;Pan Wanlong;Su Zhongmin;Cui Hengbo. Synthesis of 9-(4,5-Bis-(metylthio)-1,3-dithiol-2-ylidene) anthracen-10(9H)-one and Its Quantum Chemical Calculation[J]. Acta Chimica Sinica, 2003, 61(12): 1916-1920.

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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

Synthesis of 9-(4,5-Bis-(metylthio)-1,3-dithiol-2-ylidene) anthracen-10(9H)-one and Its Quantum Chemical Calculation

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