Reaction field effects on the electronic structure of carbon radical and ionic centers
Reaction field effects on the electronic structure of carbon radical and ionic centers
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反应场对碳自由基和离子中心电子结构的影响
DOI：
10.1002/qua.560370102
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发表时间：
1990
影响因子：
2.2
通讯作者：
M. Zerner
中科院分区：
文献类型：
--
作者：
M. Karelson;T. Tamm;A. Katritzky;M. Szafran;M. Zerner
我们研究了溶剂对HCXY的碳自由基和离子中心的影响，包括一个自洽的反应场到AM1和MNDO电子结构模型来模拟介电效应。我们发现，亚稳性等概念主要是溶剂效应，而且，正如预期的那样，具有大偶极子或电荷不对称的分子比具有电中性原子的分子更稳定。在这项研究中的一些重要性是发现，构象也依赖于溶剂化，几何形状的变化必须考虑，如果一个准确的估计是由能量的差异，如那些检查中的计算merostabilization。
We examine solvent effects on carbon radical and ionic centers of HCXY by including a self-consistent reaction-field into the AM1 and MNDO electronic structure models to mimic dielectric effects. We find that such concepts as merostability are principally solvent effects, and that, as expected, molecules with large dipoles or with charge assymmetry are stabilized more by solvent than those with atoms that are more electrically neutral. Of some importance in this study is the finding that conformation is also dependent on solvation and that change in geometry must be considered if an accurate estimate is to be made of energy differences such as those examined in the calculations of merostabilization.