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Thermal Homo‐ and Heterolytic CH Bond Activation of Ethane and Propane by Bare [P 4 O 10 ] .+ : Regioselectivities, Kinetic Isotope Effects, and Density Functional Theory Based Potential‐Energy Surfaces
Author(s) -
Dietl Nicolas,
Engeser Marianne,
Schwarz Helmut
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200901568
Subject(s) - heterolysis , propane , density functional theory , kinetic isotope effect , chemistry , regioselectivity , kinetic energy , isotope , computational chemistry , deuterium , physics , atomic physics , nuclear physics , organic chemistry , catalysis , quantum mechanics
Regioselective CH bond activation and more : A combined mass spectrometric/computational study on the reactions of “bare” [P 4 O 10 ] .+ with ethane and propane permits insight into mechanistic aspects of both homo‐ and heterolytic CH bond activations (see picture).