Intramolecular rotational coupling of inequivalent CH3 groups
被引:3
作者:
Nicolai, B
论文数: 0引用数: 0
h-index: 0
机构:CNRS,BLASIR,F-94320 THIAIS,FRANCE
Nicolai, B
Kearley, GJ
论文数: 0引用数: 0
h-index: 0
机构:CNRS,BLASIR,F-94320 THIAIS,FRANCE
Kearley, GJ
Randl, O
论文数: 0引用数: 0
h-index: 0
机构:CNRS,BLASIR,F-94320 THIAIS,FRANCE
Randl, O
Fillaux, F
论文数: 0引用数: 0
h-index: 0
机构:CNRS,BLASIR,F-94320 THIAIS,FRANCE
Fillaux, F
Trommsdorff, PH
论文数: 0引用数: 0
h-index: 0
机构:CNRS,BLASIR,F-94320 THIAIS,FRANCE
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.