Quantum chemical analysis of coordination of nitroxide probes to acid sites on the surfaces of oxides

Authors
Tokmachev, AM Chuvylkin, ND Fionov, AV Lunina, EV
Citation
Am. Tokmachev et al., Quantum chemical analysis of coordination of nitroxide probes to acid sites on the surfaces of oxides, J MOL CAT A, 172(1-2), 2001, pp. 253-264
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
ISSN journal
13811169 → ACNP
Volume
172
Issue
1-2
Year of publication
2001
Pages
253 - 264
Database
ISI
SICI code
1381-1169(20010705)172:1-2<253:QCAOCO>2.0.ZU;2-4
Abstract
Quantum chemical analysis of coordination of nitroxides on the surfaces of alumina, gallia, and silica is performed. Structural, magnetic resonance an d energy characteristics of coordination are calculated. Different cluster models of the surface acid sites (AS) are tested. The results of ESR experi ments are interpreted. The comparison of Lewis acid sites (LAS) of alumina and gallia surfaces is carried out. Different ways of coordination of nitro xides with two electron-donating groups are analyzed. (C) 2001 Elsevier Sci ence B.V. All rights reserved.