A theoretical study on the second harmonic generation properties of molecules and crystals of 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-one (BNPT-DTO) and 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-thione (BNPT-DTT)

Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (9): 866-871. Previous Articles Next Articles

Original Articles

4, 5-二(2', 4'-二硝基苯硫基)-1, 3-二杂环戊烯-2-酮(BNPT-DTO), 4, 5-二(2', 4'-二硝基苯硫基)-1, 3-二杂环戊烯-2-硫酮(BNPT-DTT)分子及晶体激光倍频性质的理论研究

肖长永;封继康;黄旭日;贾青;孙家钟;方奇;蒋民华

吉林大学理论化学研究所;吉林大学化学系;山东大学晶体材料研究所

发布日期:1997-09-15

A theoretical study on the second harmonic generation properties of molecules and crystals of 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-one (BNPT-DTO) and 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-thione (BNPT-DTT)

XIAO CHANGYONG;FENG JIKANG;HUANG XURI;JIA QING;SUN JIAZHONG;FANG QI;JIANG MINHUA

Published:1997-09-15

Abstract

On the basis of ZINDO method, the program for the calculation of nonlinear second-order optical susceptibilities βijk has been devised according to the formula of sum-over-states and the values of molecules of BNPT-DTO and BNPT-DTT have been calculated under condition of second harmonic generation. The relation of nonlinear second-order optical suseptibilities between molecules and crystals of BNPT-DTO, BNPT-DTT is analyzed at the molecular level, the computation results are in better agreement with the experimental results.

Key words: THIOKETONE, NON LINEAR OPTICS, CYCLOPENTENE P

CLC Number:

O621

Cite this article

XIAO CHANGYONG;FENG JIKANG;HUANG XURI;JIA QING;SUN JIAZHONG;FANG QI;JIANG MINHUA. A theoretical study on the second harmonic generation properties of molecules and crystals of 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-one (BNPT-DTO) and 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-thione (BNPT-DTT)[J]. Acta Chimica Sinica, 1997, 55(9): 866-871.

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4, 5-二(2', 4'-二硝基苯硫基)-1, 3-二杂环戊烯-2-酮(BNPT-DTO), 4, 5-二(2', 4'-二硝基苯硫基)-1, 3-二杂环戊烯-2-硫酮(BNPT-DTT)分子及晶体激光倍频性质的理论研究

A theoretical study on the second harmonic generation properties of molecules and crystals of 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-one (BNPT-DTO) and 4, 5-bis (2', 4'-dinitrophenylthio)-1, 3-dithiole-2-thione (BNPT-DTT)

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