金在涉及两个电环化步骤的复杂级联反应中的作用。
Role of gold in a complex cascade reaction involving two electrocyclization steps.
机构信息
Department of Chemistry, University of California-Davis, One Shields Avenue, Davis, CA 95616, USA.
出版信息
J Mol Model. 2013 May;19(5):1981-4. doi: 10.1007/s00894-012-1558-1. Epub 2012 Sep 2.
PMID:22940873
Abstract
Quantum chemical computations (B3LYP/LACVP**) were applied to assess the impact of Au(I) complexation on activation barriers for sequential electrocyclization reactions (one a 1,2-dihydroazete ring-opening and another a pentadienyl cation ring-closure) proposed to occur during a complex reaction cascade that converts alkynes and imines to cyclopentenimines.
摘要
量子化学计算（B3LYP/LACVP**）被应用于评估 Au(I) 络合物对顺序电环化反应（一个是 1,2-二氢氮杂环丁烷开环，另一个是戊二烯阳离子环闭）的活化能垒的影响，这些反应被认为发生在一个复杂的反应级联中，该级联将炔烃和亚胺转化为环戊烯亚胺。
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