物理化学学报 >> 1986, Vol. 2 >> Issue (03): 234-242.doi: 10.3866/PKU.WHXB19860308

研究论文 上一篇    下一篇

二苄基二硫的晶体拉曼光谱、红外光谱和正则坐标计算

赵文运; 梁映秋; 张钢; 徐尉清; 申成; 田永驰; 张致贵   

  1. 吉林大学理论化学研究所; 吉林大学化学系
  • 收稿日期:1985-06-04 修回日期:1985-11-01 发布日期:1986-06-15

CRYSTAL RAMAN, INFRARED SPECTRA AND NORMAL COORDINATE CALCULATION OF DIBENZYL DISULPHIDE

Zhao Wenyun; Liang Yingqiu; Zhang Gang; Xu Weiqing; Shen Cheng; Tian Yongchi; Zhang Zhigui   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun, China; Department of Chemistry, Jilin University, Changchun, China
  • Received:1985-06-04 Revised:1985-11-01 Published:1986-06-15

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摘要： Allum等人~[1]在研究一系列含S—S键化合物的振动光谱时曾给出二苄基二硫在810—400 cm~(-1)范围内的经验谱带指定。本文报道了二苄基二硫的晶体拉曼光谱(40—3100 cm~(-1))和红外光谱(70—3100 cm~(-1)), 在苯与烷烃力场的基础上做了正则坐标计算。综合这多方面的信息, 对于180 cm~(-1)以上的全部红外及拉曼谱带给出了指认。同时对取代苯的力场作了分析讨论。

Abstract: Crystal Raman (40—3100 cm~(-1)), infrared (70—3100 cm~(-1)) spectra and depolarization ratios of some Raman bands of dibenzyl disulphide have been measured. In view of the specific oriention of dibenzyl disulphide molecules in crystal cell, the crystal can be considered approximately as a single molecule in crystal Raman experiment.
Normal coordinate analysis of the molecule has been carried out based on force field of benzene proposed by Pulay and that of sulphides given by Shimanouchi. Four force constants of S—S, S—C, SSC and SCC are proposed and refined by observed frequencies.
All vibration bands, from 180 to 3100 cm~(-1), of dibenzyl diulphide are assigned by comprehensive information of frequencies, in tensities of crystal Raman and infrared bands, depolarization ratios, normal coordinate calculation and empirical assignments of similar compounds.