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Monosilicon-substituted cyanoacetylene: a computational study.

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¹State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.

Journal of Computational Chemistry

|February 14, 2006

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This study explores stable and meta-stable isomers of hydrogenated silicon, carbon, and nitrogen molecules. It reveals diverse chemical properties and bonding, offering insights for future research on related species.

Area of Science:

Computational Chemistry
Theoretical Chemistry
Materials Science

Background:

Understanding the potential energy surfaces of small molecules is crucial for predicting their stability and reactivity.
The [H,Si,C(2),N] system represents a novel class of molecules with potential applications in materials science and catalysis.
Previous theoretical studies on similar systems have laid the groundwork for investigating complex isomerism.

Purpose of the Study:

To conduct a comprehensive theoretical investigation of the potential energy surfaces for the [H,Si,C(2),N] system.
To identify and characterize stable and meta-stable isomers and their interconversion pathways.
To analyze the structural and bonding properties of the predicted isomers.

Main Methods:

Utilized the Gaussian-3//B3LYP/6-31G(d) level of theory for high-accuracy electronic structure calculations.

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Systematically explored potential energy surfaces to locate minimum energy isomers and transition states.

Performed detailed structural and bonding analyses, including natural bond orbital (NBO) analysis.

Main Results:

Identified 28 minimum energy isomers and 65 interconversion transition states for the [H,Si,C(2),N] system.
Characterized three low-lying, kinetically stable isomers: linear HCCNSi, branched SiC(H)CN, and bent HNCCSi.
Predicted five high-lying, meta-stable isomers with lower conversion barriers, suggesting potential for experimental observation.

Conclusions:

All 10 predicted isomers are expected to exist as stable or meta-stable intermediates under appropriate conditions.
The [H,Si,C(2),N] molecules exhibit diverse chemical properties, including silylene, SiC, SiN, and CC triple bonding, and aromaticity.
This study provides the first detailed theoretical insight into the isomerism of monohydrogenated Si,C(2),N species, paving the way for research on more complex analogues.