摘要
本文用量子化学从头算方法研究了甲烷与配位不饱和的ＰｔＣｌ２（Ｈ２Ｏ）ｘ（ｘ＝０，１，２）形成的σ配合物的结构和性质。通过ＲＨＦ／Ｌａｎ１２ＤＺ和ＭＰ２／Ｌａｎ１２ＤＺ水平计算讨论了溶剂Ｈ２Ｏ分子配位的影响。在ＲＨＦ／Ｌａｎ１２ＤＺ级别上有４个稳定的（ＣＨ４）ＰｔＣｌ２配合物，分别属于η１，η２，η３结构，并都具有Ｃｓ对称性。根据能量和结构分析，η１配合物是进一步氧化加成反应的可能的起始物。
In this paper the methane complexes with PtCl 2(H 2O) x(x=0,1,2), as a model of CH 4 activation have been studied. The effect of solvent molecules on the structures of complex was discussed at RHF/Lan12DZ and MP2/Lan12DZ level. Four stable structures were found at RHF/Lan12DZ level for (CH 4)PtCl 2. The possible starting structure of CH 4 activation was found to be η 1 complex which is 20.74kJ/mol lower in energy as compared to the reactants.
出处
《化学研究与应用》
CAS
CSCD
1998年第6期590-594,共5页
Chemical Research and Application
基金
国家自然科学基金
