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Updated: Dec 15, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Why is Si₂H₂ Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis.

Emilie B Guidez¹, Mark S Gordon², Klaus Ruedenberg²

¹Department of Chemistry, University of Colorado Denver, Denver, Colorado 80204, United States.

Journal of the American Chemical Society

|July 15, 2020

Summary

Silicon and carbon acetylene isomers exhibit distinct energy preferences. For Si2H2, unfavorable intra-atomic energy changes dominate, unlike C2H2 where bonding interactions prevail, dictating molecular structure.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Spectroscopy

Background:

Acetylene (C2H2) and its silicon analog (Si2H2) are valence isoelectronic molecules.
The relative stability of different geometric isomers (dibridged, trans-bent, linear) varies between C2H2 and Si2H2.
Understanding energy contributions is key to explaining structural preferences.

Purpose of the Study:

To analyze the intra-atomic and inter-atomic energy contributions to the molecular energy of C2H2 and Si2H2.
To elucidate the differing energetic preferences of geometric isomers in Si2H2 compared to C2H2.
To relate intra-atomic energy changes to heavy atom hybridization.

Main Methods:

Computation of molecular energies for various geometric structures of Si2H2 and C2H2.
Analysis of density matrices from multiconfiguration self-consistent field (MCSCF) wave functions.
Expression of density matrices in terms of quasi-atomic orbitals to separate intra-atomic and inter-atomic contributions.

Main Results:

Molecular energy increases in the order dibridged < trans-bent < linear for Si2H2, unlike C2H2 where linear is the global minimum.
Intra-atomic contributions become less favorable, while inter-atomic bonding contributions become more favorable in the order dibridged → trans-bent → linear for both molecules.
For Si2H2, unfavorable intra-atomic energy changes outweigh bonding interactions, while for C2H2, bonding interactions dominate over intra-atomic changes.

Conclusions:

The differing stability of Si2H2 isomers is attributed to the prevalence of intra-atomic antibonding energy changes over interatomic bonding contributions.
In contrast, C2H2's stability is governed by the dominance of interatomic bonding interactions over intra-atomic energy changes.
Intra-atomic energy changes in these systems are analogous to the hybridization changes observed in methane (CH4).