In:
Canadian Journal of Chemistry, Canadian Science Publishing, Vol. 93, No. 7 ( 2015-07), p. 708-714
Abstract:
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.
Type of Medium:
Online Resource
ISSN:
0008-4042
,
1480-3291
DOI:
10.1139/cjc-2015-0029
Language:
English
Publisher:
Canadian Science Publishing
Publication Date:
2015
detail.hit.zdb_id:
1482256-8
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