摘要
In this paper, we have disussed the internal rotation in sulfonylurea molecules,which belong to high active and low toxic herbicides and take the form of conformational iso-mers in their crystal structures. In order to understand the formation of their enantimers, weobtained a series of data of molecular energy of different conformation by using the molecularmechanics method and the stepwise rotation single-bond method. We found out the lowestinternal rotation passage and obtained the energy barrier of hindered rotation which is less 60kJ/mol. This result shows that there is a lower energy passage to exchange the conforma-tional isomers of these molecules, so exchanging the different conformational isomers is notvery difficult.
In this paper, we have disussed the internal rotation in sulfonylurea molecules,which belong to high active and low toxic herbicides and take the form of conformational iso-mers in their crystal structures. In order to understand the formation of their enantimers, weobtained a series of data of molecular energy of different conformation by using the molecularmechanics method and the stepwise rotation single-bond method. We found out the lowestinternal rotation passage and obtained the energy barrier of hindered rotation which is less 60kJ/mol. This result shows that there is a lower energy passage to exchange the conforma-tional isomers of these molecules, so exchanging the different conformational isomers is notvery difficult.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第4期574-576,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
内旋转通道
磺酰脲
分子力学
除草剂
构效关系
Internal rotation passage
Sulfonylurea molecule
Molecular mechanics
