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A theoretical study of complex formation, isotope effects, and energy partitioning in the O(1D)+H2(D2, HD) reaction
Journal article

A theoretical study of complex formation, isotope effects, and energy partitioning in the O(1D)+H2(D2, HD) reaction

M. S Fitzcharles and G. C Schatz
Journal of physical chemistry (1952), Vol.90(16), pp.3634-3644
1986

Abstract

Atomic and molecular collision processes and interactions Atomic and molecular physics Exact sciences and technology Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Physics
The reduction of metmyoglobin by the iron(II)complex of ira/«-l,2-diaminocyclohexane-./V,./V,7V',7V,-tetra-acetate (FeCDTA2-) has been investigated. The equilibri-um constant, measured spectrophotometrically, is 0.21 witha resulting reduction potential of 0.050 V for Mb0. The rateconstant for the reduction is 28 M-1 sec-1 with a AH* of13 kcal M~x and AS* of -11 eu. Both CN- and OH- in-hibit the reduction because of the relatively low reactivity ofcyanometmyoglobin (Mb+CN-) and ionized metmyoglobin(Mb+OH-). The rate constant for the reduction ofMb+CN- by FeCDTA2- is 4.0 X 10-2 M-1 sec-1 and that for reduction of Mb+OH- is 4.8 M-1 sec-1. The nitricoxide complex of metmyoglobin is reduced with a rate con-stant of 10 M~x sec-1. The kinetics of oxidation of oxymyo-globin by FeCDTA- were studied. The data are consistentwith a mechanism where oxidation takes place entirelythrough the deoxy form. A rate constant of 1.45 X 102 M~xsec-1 was calculated for the oxidation of deoxymyoglobinby FeCDTA-, in excellent agreement with that calculatedfrom the equilibrium constant and rate constant for reduc-tion. The above data are discussed in terms of a simpleouter-sphere reduction reaction.
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