Reaction Dynamics Study of the Molecular Hydrogen Loss Channel in the Elementary Reactions of Ground-State Silicon Atoms (Si(3P)) With 1- and 2-Methyl-1,3-Butadiene (C5H8).

The Journal of Physical Chemistry. a
Zhenghai YangRalf I Kaiser

Abstract

The bimolecular gas-phase reactions involving ground-state atomic silicon (Si; 3P) and 1- and 2-methyl-1,3-butadiene were studied via crossed molecular beam experiments. Our data revealed indirect scattering dynamics through long-lived SiC5H8 collision complex(es) along with molecular hydrogen loss pathways, leading to facile formation of SiC5H6 isomer(s). We propose that the reactions of silicon with 1- and 2-methyl-1,3-butadiene possess reaction dynamics in an analogy to the silicon-1,3-butadiene system. This leads to cyclic methyl-substituted 2-methylene-1-silacyclobutene isomers via nonadiabatic reaction dynamics through intersystem crossing (ISC) from the triplet to the singlet surface in overall exoergic reactions through tight exit transition states and molecular hydrogen loss. Our study also suggests that the methyl group-although a spectator from the chemical viewpoint-can influence the disposal of the angular momentum into the rotational excitation of the final product.

References

Jan 31, 2008·The Journal of Physical Chemistry. a·Francesca LeonoriPiergiorgio Casavecchia
Feb 16, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xibin GuAlexander M Mebel
Nov 29, 2011·Physical Chemistry Chemical Physics : PCCP·Antony V WilsonRalf I Kaiser
Jun 6, 2012·Proceedings of the National Academy of Sciences of the United States of America·Bina FuPiergiorgio Casavecchia
Feb 4, 2014·Physical Chemistry Chemical Physics : PCCP·Francesca LeonoriPiergiorgio Casavecchia
Jan 4, 2017·Angewandte Chemie·Tao YangJohn F Stanton

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