Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) Analyses of Iron-Substituted Borirene and Boryl Isomers

Abstract

In this study, natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses have been used to illustrate structure and bonding in iron aminoborirene complex [(η⁵-C₅H₅)(OC)₂Fe{μ-BN(SiH₃)₂C=C}Ph] (closed-isomer) and its isomer boryl complex [(η⁵-C₅H₅)(OC)₂FeBN(SiH₃)₂C≡CPh] (open-isomer). It has been found that the closed isomer has minor stability as compared to the open isomer. Natural bond orbital analysis (NBO), Quantum theory of atoms in molecules analysis (QTAIM), Electron localization function (ELF), and Localized orbital locator (LOL) analyses have been applied to assess the Fe-C and F-B bonds in the complexes.