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