FIRST PRINCIPLES LOCATION OF THE TRANSITION-STATE FOR FORMATION OF DIMETHYL ETHER IN A ZEOLITE

Authors
SANDRE E PAYNE MC GALE JD
Citation
E. Sandre et al., FIRST PRINCIPLES LOCATION OF THE TRANSITION-STATE FOR FORMATION OF DIMETHYL ETHER IN A ZEOLITE, Chemical communications, (22), 1998, pp. 2445-2446
Citations number
12
Categorie Soggetti
Chemistry
Journal title
Chemical communications → ACNP
ISSN journal
13597345
Issue
22
Year of publication
1998
Pages
2445 - 2446
Database
ISI
SICI code
1359-7345(1998):22<2445:FPLOTT>2.0.ZU;2-T
Abstract
A new transition state searching algorithm has been used to determine the mechanism for methanol condensation to form dimethyl ether within the microporous environment of the zeolite, chabazite, using periodic boundary conditions and density functional theory.