Demystifying hydridic hydrogen bonds using energy decomposition analysis

17 June 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We investigate hydridic hydrogen bonds formed by trimethylsilane (Me3SiH), where the Si atom is more electropositive than the donor hydrogen, using energy decomposition analysis methods. The primary contributions to binding, orbital interactions involved, and origins of the redshift in Si−H stretching frequency are identified and contrasted with the scenario of conventional protonic hydrogen bonds.

Keywords

Hydrogen bonds
Energy decomposition analysis
Dispersion interaction
Orbital interactions
ALMO-EDA

Supplementary materials

Title
Description
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Title
Supplementary Information
Description
Brief overview of the ALMO-EDA suite of methods; computational details; additional ALMO-EDA results
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Optimized geometries
Description
Geometries optimized at the wB97X-V/def2-SVPD level used for the ALMO-EDA calculations
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