Intramolecular rotational coupling of inequivalent CH3 groups

被引:3
作者
Nicolai, B
Kearley, GJ
Randl, O
Fillaux, F
Trommsdorff, PH
机构
[1] CNRS,BLASIR,F-94320 THIAIS,FRANCE
[2] IMPG,CNRS,URA 1510,F-38401 ST MARTIN DHER,FRANCE
来源
PHYSICA B | 1997年 / 234卷
关键词
computer modelling; rotational modes; tunnelling;
D O I
10.1016/S0921-4526(96)00886-1
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The two methyl tunnelling-frequencies of a single crystal of 2,6 dimethyl pyrazine have been measured and assigned to separate CH3 groups on the basis of the low-temperature crystal structure. Ab initio and molecular-mechanics calculations have been applied to account for the anti-parallel orientation of the two CH3 groups in the crystal. For the isolated molecule the rotational potential of one group depends on the orientation of the other.
引用
收藏
页码:76 / 78
页数:3
相关论文
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