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ABSTRACT:
SUBMITTER: Rios P
PROVIDER: S-EPMC9804526 | biostudies-literature | 2022 Oct
REPOSITORIES: biostudies-literature
Ríos Pablo P Conejero Salvador S Fernández Israel I
Chemistry (Weinheim an der Bergstrasse, Germany) 20220822 57
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 η<sup>1</sup> versus η<sup>2</sup> coordination mode is not unambiguously defined. Our quantitative an ...[more]