Pathways for H2 elimination from ethylene: A theoretical study

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...

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...

Reaction of the copper dimer with ethylene. A theoretical study

A theoretical study of interaction of ethylene with Cuz is considered using SCF/CASSCF/MP2 methods. The calculated dissociation energy is in good agreement with available experimental data. Our studies reveal that the perpendicular approach of Cu2 is more favored than the parallel approach. The strong bonding is assisted through the donation of x-electronic density from ethylene to the 4p orbit...

Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination.

Through a combined experimental and theoretical approach, we study the nonadiabatic dynamics of the prototypical ethylene (C(2)H(4)) molecule upon π → π(∗) excitation with 161 nm light. Using a novel experimental apparatus, we combine femtosecond pulses of vacuum ultraviolet and extreme ultraviolet (XUV) radiation with variable delay to perform time resolved photo-ion fragment spectroscopy. In ...

A Theoretical Study of Wall Ironing for Anisotropic Workharden Materials