Identification of tetrahedral sites and 29Si NMR lines of silicalite from molecular dynamics

The characteristic 29Si NMR spectrum of silicalite has been obtained through charge-transfer molecular dynamics, in order to assign each resonance line 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.