Pathways for C-H bond cleavage of propane σ-complexes on PdO(101).

Selectivity in the initial C-H bond cleavage of n-butane on PdO(101).

We used temperature programmed reaction spectroscopy (TPRS) and molecular beam reflectivity measurements to investigate the initial dissociation of n-butane isotopologues on PdO(101) and determine kinetic parameters governing the selectivity of initial C-H(D) bond cleavage. We observe differences in the reactivity of the n-butane isotopologues on PdO(101) due to kinetic isotope effects, and fin...

Supporting Information Propane s-Complexes on PdO(101): Spectroscopic Evidence of the Selective Coordination and Activation of Primary C H Bonds

Consequences of metal-oxide interconversion for C-H bond activation during CH4 reactions on Pd catalysts.

Mechanistic assessments based on kinetic and isotopic methods combined with density functional theory are used to probe the diverse pathways by which C-H bonds in CH4 react on bare Pd clusters, Pd cluster surfaces saturated with chemisorbed oxygen (O*), and PdO clusters. C-H activation routes change from oxidative addition to H-abstraction and then to σ-bond metathesis with increasing O-content...

H2 Elimination and C-C Bond Cleavage of Propene: A Theoretical Research

Propene dissociation channels were characterized by ab initio CCSD(T)/6-311++g(d,p) calculations. Inthis work the detailed mechanism of propene dissociation to C2H4+CH2, C2H2+H+CH3, C2H2+CH4 andC3H3+H2+H have been investigated. According to our calculations, ten fragments can be classified intofive dissociated channels. Our results point out that two mechanisms come into play in the H2 eliminat...

Natural Bond Orbital (NBO) Study of (5H-tetrazol-1-yl)(triphenylphosphine)gold [Au(tetz)(PPh3)]

In this research work, we studied theoretically the structural properties of (5H-tetrazol-1-yl)(triphenylphosphine)gold or [Au(tetz)(PPh3)] by density functional theory (DFT) method at LANL2DZ level. All calculations were performed at 298.15 K and 1 atmosphere. Firstly, the bond lengths, bond angles, dihedral angles and natural charge density on atoms of the compound were calculated. The depend...