The interaction of methanol with Brønsted acid sites in ZSM-5

Semi-empirical cluster calculations (CNDO/BW) of the interaction between methancl and a Brønsted acid site in the zeolite ZSM-5 reveal hydrogen bond formation and a concomitant activation of the electrophilic nature of the methyl group, in contrast to an earlier ab initio treatment which suggested an elongation of a C–H bond.