Iron sandwiched between group 13 analogues of N-Heterocyclic carbene: A theoretical investigation

被引：5

作者：

Boruah, Abhijit ^{[1
]}

Borpuzari, Manash Protim ^{[1
]}

Maity, Ramananda ^{[2
]}

Kar, Rahul ^{[1
]}

机构：

[1] Dibrugarh Univ, Dept Chem, Dibrugarh 786004, Assam, India

[2] Univ Calcutta, Dept Chem, Kolkata 700009, W Bengal, India

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2018年 / 863卷

关键词：

Sandwich complex; N-Heterocyclic carbene; DFT; QTAIM; BONDING ANALYSIS; BORYL ANION; FERROCENE; METALLOCENES; CHEMISTRY; BORON; HETEROATOM; COMPLEXES; COMPOUND; ENERGIES;

D O I：

10.1016/j.jorganchem.2018.03.028

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The present article discusses a theoretical possibility of a novel class of sandwiched organometallic compounds based on the group 13 analogues of N-Heterocyclic carbene. The structure, stability and bonding pattern of the Fe(NHE)2 complexes (where E = B, Al and Ga) have been studied using density functional theory. The bond dissociation energy and binding energy are comparable with ferrocene. In addition, the topological study of the electron density describes the partial covalent interaction of the ligands with the metal atom. The synthetic possibility of such complexes with bulky substituent at the nitrogen center are addressed as well. (c) 2018 Elsevier B.V. All rights reserved.

引用

页码：54 / 59

页数：6

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