点击次数：

论文类型：期刊论文

发表时间：2015-10-16

发表刊物：CHEMICAL PHYSICS LETTERS

收录刊物：EI、SCIE、Scopus

卷号：639

页面范围：300-303

ISSN号：0009-2614

摘要：The single-electron reduction of the thiolate-bridged diiron diazene complex [Cp*Fe(mu-SEt)(2)(mu-eta(1):eta(1)-HN=NH)FeCp*](+) (Cp* = eta(5)-C5Me(4)H, 1(+)) to [Cp*Fe(mu-SEt)(2)(mu-eta(1):eta(1)-HN=NH)FeCp*] (2) has been computationally found to be a metal-based reduction process. Such a reduction event decreased the acidity of N-H bond and increased the basicity of N atoms of the diazene moiety. The results derived from broken-symmetry calculations suggest that the electronic ground state of 1(+) is better described as antiferromagnetic BS (2,1) and both BS (1,1) and RKS states could coexist in the case of 2. Both the charge decomposition and atom-in-molecule analysis indicate a donoracceptor interaction between the Fe centers and the diazene ligand. (C) 2015 Elsevier B.V. All rights reserved.