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A Combined Experimental and Theoretical Study on the Gas‐Phase Synthesis of Toluene under Single Collision Conditions
Author(s) -
Dangi Beni B.,
Parker Dorian S. N.,
Kaiser Ralf I.,
Jamal Adeel,
Mebel Alexander M.
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201302344
Subject(s) - toluene , isoprene , gas phase , ab initio , hydrogen , collision , chemistry , flux (metallurgy) , ab initio quantum chemistry methods , computational chemistry , atomic physics , materials science , chemical physics , physics , organic chemistry , molecule , computer security , computer science , copolymer , polymer
Reaction dynamics : Crossed molecular beam experiments and ab initio electronic structure calculations on the reaction of the ethynyl radical with isoprene are reported. The picture shows a flux contour map of the reaction of [D 1 ]ethynyl with isoprene forming [D 1 ]toluene and atomic hydrogen at a collision energy of 51.3 kJ mol −1 .
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