The Role of Steric Factors in Conformational Preferences of Alkanes: IQA Analysis
Abstract
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.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Free Radicals and Antioxidants
Crystallography and molecular interactions
Publication details
- Journal / source
- Journal of Structural Chemistry
- Publisher
- Pleiades Publishing Ltd
- Volume
- 67
- Issue
- 7
- Pages
- 1488–1493
- Publication date
- 1 July 2026
- Language
- EN