title: Weak hydrogen bonding can initiate alkane C-H bond activation in acidic zeolites.
abstract: Ab initio calculations at the Hartree-Fock self-consistent field/single determinant (SCF) and configuration interaction multi-determinant (CI) expansion levels have been used to show that isobutane primary C-H bond activation occurs via direct protium exchange with the zeolite surface via a weakly hydrogen-bonded complex. The calculated 15 kcal/mol activation barrier agrees with the 13.7 kcal/mol value from a recently reported experimental study (J. Am. Chem. Soc. 2006, 128, 1847-1852). Overall, the mechanism described in this contribution demonstrates that weak C-H to O hydrogen bonding leads to complexes at the zeolite acid site that can facilitate C-H bond activation.
authors.forename: Laura S
authors.initials: LS
authors.lastname: Sremaniak
authors.forename: Jerry L
authors.initials: JL
authors.lastname: Whitten
authors.forename: Matthew J
authors.initials: MJ
authors.lastname: Truitt
authors.forename: Jeffery L
authors.initials: JL
authors.lastname: White