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Extra resources for A textbook of inorganic chemistry vol.X The metal-amines
Reproduced with permission from the American Chemical Society) The route of this reaction may be traced by analyzing structural changes occuring in the amine and carbonyl fragments in a family of compounds such as natural aminoketones. In these structures, the distances N ... 21 A) thus indicating attractive interaction between the amine and the carbonyl fragments. Other geometrically independent structural parameters of the reactive site are the bond length d2 of C=O, which gradually grows with the decrease in d 1 , and the angle of pyramidalization (Fig.
Several effective methods for direct localization of the transition state points have been evolved which do not require a calculation of the whole PES [35-37]. The Newton-Raphson scheme  is a standard method for determining any critical points, however, it converges toward the saddle point only in a region sufficiently close to it. 21) The function Sg = f(q) has minima at all critical points of the PES of Eq. 1) where VE = 0, which makes it possible to use the quite convenient technique of nonlinear optimization.
15. Potential energy surface for the enantiotopomerization reaction (degenerate enantiomerization) of methane as a function of the angles IX and fJ (tetrahedral compression mode). The calculations have been performed by the EHMO method [20,82] with the imposed condition of equality of all C-H bond lengths 240· 180· 100· Fig. 16. Geometries of transition state structures in the reaction of enantiotopomerization of tetrahedral methane as calculated by the MINDO/3 method . , it amounts at 300 K to approximately 10- 13 s.
A textbook of inorganic chemistry vol.X The metal-amines
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