Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

• Type: Article in International Scientific Journal
• Date: 2015

Authors

Miranda, MS (Author) Other; Duarte, DJR (Author) Other; Joaquim C G E Esteves da Silva (Author) FCUP; Liebman, JF (Author) Other

Journal

Title: Canadian Journal of Chemistry

Vol. 93

Pages: 708-714

ISSN: 0008-4042

Publisher: NRC Research Press

Indexing

ISI Web of Knowledge - 4 Citations

Scopus - 4 Citations

Other information

Authenticus ID: P-00G-C94

DOI: 10.1139/cjc-2015-0029

Abstract (EN): A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7