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Abstract <p>Electron energy partitioning into atomic contributions for butane and methylcyclohexane conformers shows that destabilization of the butane <i>gauche</i> conformer and the axial methylcyclohexane conformer is due to repulsion between hydrogen atoms, and the carbon skeleton contribution is negligibly small. The obtained results allow the discussion about the choice of parameters to be resolved based on the physically substantiated estimation of atomic contributions determined within IQA theory.</p>

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The Role of Steric Factors in Conformational Preferences of Alkanes: IQA Analysis

  • 期刊论文

  • 发表日期：

    2026年7月30日

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  • A. A. Denisova,
  • S. I. Kargov,
  • K. A. Lyssenko

摘要

Abstract

Electron energy partitioning into atomic contributions for butane and methylcyclohexane conformers shows that destabilization of the butane gauche conformer and the axial methylcyclohexane conformer is due to repulsion between hydrogen atoms, and the carbon skeleton contribution is negligibly small. The obtained results allow the discussion about the choice of parameters to be resolved based on the physically substantiated estimation of atomic contributions determined within IQA theory.