Identification of tetrahedral sites and Si-29 NMR lines of silicalite frommolecular dynamics

The characteristic Si-29 NMR spectrum of silicalite has been obtained throu gh charge-transfer molecular dynamics, in order to assign each resonance li ne to a specified tetrahedral site through its charge. From the simulation, the charge distribution on each of the non-equivalent silicon tetrahedral sites has been determined. A relationship between charge and chemical shift has been used to relate any resonance line to a specified tetrahedral site through its charge. It has been observed from the simulation that several tetrahedral sites can contribute to a single line in the spectrum. (C) 2001 Elsevier Science B.V. All rights reserved.