Bonding Situation of σ-E-H Complexes in Transition Metal and Main Group Compounds.

ABSTRACT: The ambiguous bonding situation of σ-E-H (E=Si, B) complexes in transition metal compounds has been rationalized by means of Density Functional Theory calculations. To this end, the combination of the Energy Decomposition Analysis (EDA) method and its Natural Orbital for Chemical Valance (NOCV) extension has been applied to representative complexes described in the literature where the possible η¹ versus η² coordination mode is not unambiguously defined. Our quantitative analyses, which complement previous data based on the application of the Quantum Theory of Atoms in Molecules (QTAIM) approach, indicate that there exists a continuum between genuine η¹ and η² modes depending mainly on the strength of the backdonation. Finally, we also applied th

SUBMITTER: Rios P 

PROVIDER: S-EPMC9804526 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature