Applicability of the hindered rotor scheme to the puckering mode in four-membered rings

The Journal of Physical Chemistry. a
P VansteenkisteM Waroquier

Abstract

The hindered rotor scheme, originally developed for internal rotors in flexible chains (Van Speybroeck, V.; Van Neck, D.; Waroquier, M.; Wauters, S.; Saeys, M.; Marin, G. B. J. Phys. Chem. A 2000, 104, 10939), is extended to puckering motions in four-membered rings. The applicability of the approach is tested in a variety of heterocyclic compounds for which the partition function, entropy, and heat capacity are calculated. The entropy may be substantially altered by a correct description of the puckering mode. The equilibrium puckering angle ranges between 0 degrees and 30 degrees depending on the heterosubstitution X (CH2, O, S, NH, PH, C=O, C=S, C=NH, C=PH) in the four-membered ring.

References

Jul 1, 1968·The Journal of Chemical Physics·R J Gross, J F Osterle
Jan 13, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Karen Van CauterMichel Waroquier
Jul 21, 2006·The Journal of Physical Chemistry. B·Tuhin GhoshShekhar Garde
Jul 21, 2006·The Journal of Physical Chemistry. B·Jonathan P BlitzVladimir M Gun'ko

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Citations

Dec 10, 2015·The Journal of Chemical Physics·Muhammad UmerKai Leonhard
Jun 9, 2015·The Journal of Physical Chemistry. a·Paschalis D ParaskevasGuy B Marin
Jan 15, 2017·The Journal of Physical Chemistry. a·Yu Ran LeeChan Ho Kwon
Apr 15, 2015·Journal of Computational Chemistry·Andreas J AchaziBeate Paulus
Sep 15, 2007·Mass Spectrometry Reviews·Guy Bouchoux
Jun 14, 2008·The Journal of Organic Chemistry·Sven MangelinckxNorbert De Kimpe
Dec 5, 2008·Journal of Chemical Information and Modeling·Toon VerstraelenMichel Waroquier
Jul 7, 2011·The Journal of Physical Chemistry. a·Andrew J Adamczyk, Linda J Broadbelt
May 23, 2020·The Journal of Organic Chemistry·Xavier DeraetMercedes Alonso
Nov 17, 2020·The Journal of Organic Chemistry·Jonas VerhoevenGuido Verniest

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