Files in this item

FilesDescriptionFormat

application/vnd.openxmlformats-officedocument.presentationml.presentation

application/vnd.openxmlformats-officedocument.presentationml.presentation1356065.pptx (6MB)
PresentationMicrosoft PowerPoint 2007

application/pdf

application/pdf3695.pdf (17kB)
AbstractPDF

Description

Title:INTERNAL ROTATION OF INTRAMOLECULAR HYDROGEN BONDING OF OH OR NH2 GROUPS ATTACHED TO THREE-MEMBERED RING MOLECULES
Author(s):Ocola, Esther Juliana
Contributor(s):Laane, Jaan
Subject(s):Mini-symposium: Non-covalent Interactions
Abstract:The internal rotations about the single bonds connecting OH or \chem{NH_2} groups to cyclopropyl or cyclopropene rings were investigated. The experimental fits to the infrared data of the one-dimensional torsional potential energy functions were compared to theoretical calculations. MP2/cc-pVTZ and CCSD/cc-pVTZ computations were found to be in good agreement with the experimental results for cyclopropanol and cyclopropylamine. Calculations were also carried out on the internal rotations of 1-cyclopropen-1-ol and 2-cyclopropen-1-amine. Each of these molecules has a calculated energy minimum corresponding to a conformation with an intramolecular $\pi$-type hydrogen bond. The $\pi$-bonding stabilization is 2.3 kcal/mol for the alcohol and 2.5 kcal/mol for the amine. The calculated O-H, N-H, and C=C stretching frequencies are lower for the hydrogen bonded conformers than for the conformations without the $\pi$-type hydrogen bonds. The C=C bond stretching frequencies show the largest decreases resulting from the hydrogen bonding.
Issue Date:2019-06-19
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104554
DOI:10.15278/isms.2019.WH03
Rights Information:Copyright 2019 Esther Juliana Ocola
Date Available in IDEALS:2019-07-15
2020-01-25


This item appears in the following Collection(s)

Item Statistics