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Challenges in Studying Steric Interactions in Highly Strained Perhalogenated Alkanes and Silanes.
  • Luís Simões,
Luís Simões
Universidade Estadual de Campinas
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Universidade Estadual de Campinas
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The decomposition of the molecular total energy in their hyperconjugative, steric and electrostatic effects can lead to interesting interpretations about the stereoelectronic effects that govern their geometry and properties. In this work, we have studied homologous series of perfluoroalkanes, perchloroalkanes, perfluorosilanes and perchlorosilanes, and all molecules have preference for helical geometries. According to Natural Bond Orbitals (NBO) calculations, the silanes have their helical geometry stabilised by hyperconjugative interactions, as well as the perfluoroalkanes. However, it was surprisingly difficult to disclose that steric interactions are ruling the helical geometry preference in perchloroalkanes by comparing the NBO analysis and the Quantum Theory of Atoms ins Molecules (QTAIM). Although perchloroalkanes have extremely intense steric interactions between Cl lone pairs, some of them were underestimated by the NBO analysis, which showed the opposite behaviour compared with QTAIM that indicates steric effects as the leading forces to helical geometry preference.

Peer review status:IN REVISION

10 May 2021Submitted to International Journal of Quantum Chemistry
11 May 2021Assigned to Editor
11 May 2021Submission Checks Completed
13 May 2021Reviewer(s) Assigned
30 May 2021Review(s) Completed, Editorial Evaluation Pending
08 Jun 2021Editorial Decision: Revise Major