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Semiempirical SCF‐MO calculations of kinetic isotope effects
Author(s) -
Paneth Piotr
Publication year - 1991
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610041008
Subject(s) - mndo , chemistry , kinetic isotope effect , deuterium , isomerization , kinetic energy , computational chemistry , isotope , atomic physics , organic chemistry , molecule , nuclear physics , physics , catalysis , quantum mechanics
Abstract Carbon and deuterium kinetic isotope effects (KIEs) on the isomerization of methyl isocyanide were calculated by using the geometries and force fields obtained with MNDO, AM1 and PM3 Hamiltonians. These theoretical KIE values were compared with the corresponding experimental values. None of the hamiltonians used proved to be superior to any of the others. The best agreement for the carbon isotope effect was obtained by using the PM3 method; however, the deuterium isotope effect obtained by this method gave the poorest fit to the experimental data. The opposite is true when the MNDO Hamiltonian was used.