首页> 外文期刊>Journal of Molecular Structure >Molecular modelling of the polysubstituted (#eta#~6-arene)-Cr(CO)_3 complex systems: application to the (#eta#~6-arene)-Cr(CO)_3 system reactivity
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Molecular modelling of the polysubstituted (#eta#~6-arene)-Cr(CO)_3 complex systems: application to the (#eta#~6-arene)-Cr(CO)_3 system reactivity

机译:多取代(#eta#〜6-芳烃基)-Cr(CO)_3复杂系统的分子模型:在(#eta#〜6-芳烃基)-Cr(CO)_3系统中的应用

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摘要

This paper present a force field to evaluate the arene-Cr(CO)_3 interactions in the (#eta#~6-arene)-Cr(CO)_3 polysubstituted complexes. On the basis of several molecules for which X-ray data are available, a comparative study of several force fields has been undertaken. Similarly the comparison has been established with results obtained by PM3(tm) semi-empirical method. The bases and the possibility to perform the transferability of this force field are also presented. Moreover, influence of the most stable conformation of five other (#eta#~6-arene)-Cr(CO)_3 on their corresponding reactivity is studied.
机译:本文提出了一个力场,以评估(#eta#〜6-芳烃)-Cr(CO)_3多取代配合物中芳烃-Cr(CO)_3的相互作用。基于可获得X射线数据的几种分子,已经对几种力场进行了比较研究。同样,已经通过PM3(tm)半经验方法获得的结果进行了比较。还介绍了执行此力场可传递性的基础和可能性。此外,研究了另外五个(#eta#〜6-芳烃基)-Cr(CO)_3的最稳定构象对其相应反应性的影响。

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