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How well can new-generation density functionals describe protonated epoxides where older functionals fail?

Authors :
Truhlar, Donald G.
Yan Zhao
Source :
Journal of Organic Chemistry. Jan 5, 2007, Vol. 72 Issue 1, 295-4
Publication Year :
2007

Abstract

The performance of several density functionals are compared for the calculation of structures and energetics of protonated cyclic ethers, including epoxides. The results have shown that the newly developed DFT methods perform better that the B3LYP and the latest functional, M05-2X, has greatly improved performance for an unsymmetrical protonated epoxide.

Details

Language :
English
ISSN :
00223263
Volume :
72
Issue :
1
Database :
Gale General OneFile
Journal :
Journal of Organic Chemistry
Publication Type :
Academic Journal
Accession number :
edsgcl.159103360