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

Publication date: Available online 21 March 2018 Source:Journal of Organometallic Chemistry Author(s): Abhijit Boruah, Manash Protim Borpuzari, Ramananda Maity, Rahul Kar 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. Graphical abstract

Source: Journal of Organometallic Chemistry - March 22, 2018 Category: Chemistry Source Type: research