<i>Cis/Trans</i> Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts

<i>Cis/Trans</i> Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts

A recent computational analysis of the stabilizing intramolecular OH⋯O contact in 1,2-dialkyl-2,3-epoxycyclopentanol diastereomers has been extended to thiiriane, aziridine and phosphirane analogues. Density functional theory (DFT), second-order M&#248;ller-Plesset perturbation theory (MP2) and...

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Bibliographic Details
Main Authors: Ben E. Smith, Jeremy M. Carr, Gregory S. Tschumper
Format: Article
Language:English
Published: MDPI AG 2019-07-01
Series:Molecules
Subjects:
intramolecular hydrogen bonding
semipinacol rearrangement
vibrational frequencies
density functional theory (DFT)
coupled-cluster theory
Online Access:https://www.mdpi.com/1420-3049/24/14/2523

Internet

https://www.mdpi.com/1420-3049/24/14/2523

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