Cycloheptane’s Twist Ring-Coordinates and Its Fluxional Nature

Nader Sakhaee
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Nader Sakhaee: School of Chemical Sciences, University of Illinois Urbana Champaign, USA

Biomedical Journal of Scientific & Technical Research, 2023, vol. 50, issue 2, 41501-41506

Abstract: Introduction of ring flipping concept for chair conformers in cyclohexane, and the isolation of its twist conformer on a cold Cesium plate, has so far revolutionized our understanding of conformations in medium-sized rings and even small cyclic molecule, like the fluxional cyclopentane. Chemists have since built models and pondered conformational dynamics in cyclic molecules. The wheel-model of Lipnick, et al. as well as the onion models of Hendrickson et al are among the most sensible and sophisticated models, which gained new insight in conformational dynamics of cyclic molecules. Here, DFT-ωb97xd/ 6-311+G* computations confirmed by MP2/aug cc-pVTZ computations were used to fully investigate the energy, vibrations, and full dynamics of 42 conformers.

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Date: 2023
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Persistent link: https://EconPapers.repec.org/RePEc:abf:journl:v:50:y:2023:i:2:p:41501-41506

DOI: 10.26717/BJSTR.2023.50.007927

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