Haptotropic shifts in mononuclear complexes of substituted pentalenes: A DFT investigation of the [CpFe(C8H4R2)]q (R = H, Me, NH2, CF3, CN; q =-1, 0,+1) series

被引：6

作者：

Deramchi, Karima ^{[1
,2
,3
]}

Maouche, Boubekeur ^{[2
]}

Kahlal, Samia ^{[1
,4
]}

Saillard, Jean-Yves ^{[1
,4
]}

机构：

[1] Univ Rennes 1, UMR CNRS, F-35042 Rennes, France

[2] Univ Sci & Technol Houari Boumedienne, Lab Phys Chim Theor & Chim Informat, El Alia, Alger, Algeria

[3] Ecole Natl Polytech, Algiers, Algeria

[4] Univ Europeenne Bretagne, F-35000 Rennes, France

来源：

INORGANICA CHIMICA ACTA | 2011年 / 370卷 / 01期

关键词：

Pentalene complexes; Haptotropic migrations; DFT; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; TRANSITION-METALS; REARRANGEMENTS; MIGRATION; IRON;

D O I：

10.1016/j.ica.2011.02.059

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The haptotropic migration of Fe from the unsubstituted ring to the substituted one in the pentalenic complexes [CpFe(eta(5)-1,3 C8H4R2)](q) (q = + 1, 0, -1) has been investigated by the means of DFT calculations in the case of R = H, CH3, NH2, CF3 and CN. The low energy pathway is a least-motion one-step process in the cationic case. In the anionic series, it is a two-step process involving an intermediate in which the metal moiety is eta(3)-bonded in an exocyclic way to the pentalene ligand. The activation barriers and the preference for the Fe coordination on one ring rather on the other one is investigated with respect to the donor or acceptor abilities of R. The effect of changing q on the haptotropic situation is analyzed in terms of redox molecular switching. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：499 / 504

页数：6

共 12 条

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