Crystal Structure and Theoretical Energy Gap of 2-(2-((4- (Pyridin-2-yl)pyrimidin-2-yl)disulfanyl)pyrimidin-4-yl)pyridinium Hexafluorophosphate

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摘要

The crystal structure of 2-(2-((4-(pyridin-2-yl)pyrimidin-2-yl)disulfanyl)pyrimidin- 4-yl)pyridinium hexafluorophosphate was obtained by X-ray single-crystal diffraction. This molecule crystallizes in monoclinic P2/c space group with a = 6.219(1), b = 13.103(2), c = 13.059(2) Å, β = 97.567(2)°, Z = 2, the final R = 0.0525 and wR = 0.1434. The title compound was prepared successfully from 1,2-bis(4-(pyridin-3-yl)pyrimidin-2-yl)disulfane (BPPD). TD-DFT computational studies on energy gaps and UV-Vis spectra of BPPD and the title compound have been carried out for comparisons. The resultant HOMO-LUMO gap of the BPPD compound is 4.45 eV, while that for the corresponding hexafluorophosphate salt is much smaller at 2.46 eV, which are in agreement with their UV-Vis absorptions.

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	陶涛
	赵煚珖
	曹晖

关键词 ： pyridinium, hexafluorophosphate, crystal structure, HOMO-LUMO gap

Abstract：

X-射线单晶衍射测定联硫二嘧啶吡啶鎓六氟磷酸盐的晶体结构。该分子结晶在单斜P2/c 空间群，其中a = 6.219(1)，b = 13.103(2)，c = 13.059(2) Å，β = 97.567(2)°，Z = 2，精修之后R = 0.0525，wR = 0.1434。该化合物由原料1,2-双(4-(3-吡啶基)2-嘧啶基)二硫化合物(BPPD)成功制得。为了深入对比成盐前后二者性能的差异，利用含时密度泛函计算其能隙和紫外-可见光谱。化合物BPPD的HOMO-LUMO能隙为4.45 eV，而鎓盐的能隙更小，为2.46 eV，该计算结果与其紫外-可见光谱的数据一致。

Key words： pyridinium hexafluorophosphate crystal structure HOMO-LUMO gap

收稿日期: 2016-04-28 出版日期: 2017-02-13

基金资助:

This project was supported by the National Natural Science Foundation of China (No. 21501097), the Natural Science Foundation of Jiangsu Province (No. BK20150890), the Natural Science Foundation of the Jiangsu Higher Education Institutions of China (No. 15KJB150021),and the Startup Foundation for Introducing Talent of NUIST

通讯作者: taotao@nuist.edu.cn E-mail: taotao@nuist.edu.cn

引用本文:

陶涛;赵煚珖;曹晖. Crystal Structure and Theoretical Energy Gap of 2-(2-((4- (Pyridin-2-yl)pyrimidin-2-yl)disulfanyl)pyrimidin-4-yl)pyridinium Hexafluorophosphate[J]. 结构化学, 2017, 36(2): 229-235.
TAO Tao;ZHAO Jiong-Guang;CAO Hui . 联硫二嘧啶吡啶鎓六氟磷酸盐的晶体结构与理论能隙. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2017, 36(2): 229-235.

链接本文:

http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2017/V36/I2/229

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