ELECTRONIC-STRUCTURE AND REACTIVITY OF THE ORGANOSILICON COMPOUNDS ATINTERACTIONS WITH SILICA SURFACES

Authors
GUNKO VM BOGILLO VI CHUIKO AA
Citation
Vm. Gunko et al., ELECTRONIC-STRUCTURE AND REACTIVITY OF THE ORGANOSILICON COMPOUNDS ATINTERACTIONS WITH SILICA SURFACES, ACH, models in chemistry, 131(5), 1994, pp. 561-570
Citations number
16
Categorie Soggetti
Chemistry
Journal title
ACH, models in chemistry → ACNP
ISSN journal
12178969
Volume
131
Issue
5
Year of publication
1994
Pages
561 - 570
Database
ISI
SICI code
1217-8969(1994)131:5<561:EAROTO>2.0.ZU;2-R
Abstract
The series of the organosilicon compounds (OSC) Me(4-n)SiX(n) (X=Cl, B r, I, N-3, CN, NCO, NCS, NMe(2), OSiMe(3); Me=CH3; n=1-4 for X=Hal and n=1 for the rest) were calculated by the AM1 method. A comparison bet ween electronic, structural parameters and activation energies (E(doub le dagger) of the OSC reactions with the silica surfaces was carried o ut. It was obtained that the best correlations between the E(double da gger) and OSC electron affinity (EA) or their E(LUMO) values are obser ved and a conclusion about frontier orbital control of these reactions was made.