IrClI CH

Table I. Rates of Isomerization of IrClI CH(CH3)2 (CO)(PMe2Ph)2 to the Corresponding n-Propyl Complex in Various Solvent Mixtures...

Fig. 7. Changes in the occupation numbers of the covalent CH bonds ( ), ionic CH bonds ( ), covalent HH bond (o), ionic HH bond ( ), and the other (doubly ionic) (x) VB structures of H2CO along IRC. The origin of the horizontal axis corresponds to the TS and the left end to the equilibrium structure of formaldehyde.

Fig. 8 shows the changes in the total occupation numbers of the CH and HH bond structures along the IRC. The crossing point is located after TS, 0.42 bohr(amu)1/2. The structure at this point is given in Fig. 9. Compared to the TS, the longer and shorter CH bonds have stretched by 0.14 and 0.06 A, respectively, and the HH bond has become shorter by 0.18 A. These bond lengths are 1.03, 1.62, and 1.80 times longer than the corresponding equilibrium CH and HH bond distances. That point is the structure where the bonds switch in other words, the point is the transition state of chemical bond between the CH bonds and HH bond.

In this section we will present results33 from the MD simulations along the IRC performed for five model reactions the HCN CNH isomerization reaction, the conrotatory ring opening of cyclobutene, ethylene-butadiene cycloaddition, the prototype SN2 reaction Cl +CII3CI C1CH3- -Cr, and the chloropropene isomerization Cl - CH2 - CH=CH2 - CH2=CH - CH2C1. 

Park Ch., Chung J.S., Cha K.W. Separation and preconcentration method for palladium, platinum and gold from some heavy metals using Amberlite IRC 718 chelating resin. Bulletin of the Korean Chemical Society 2000 21 121-124. 

IrC H BrP, ffic-IrBr(CH3C(pTol)=C(pToD) (PMOj )j. CH Cl 173 505... 

Figure 10.9 Percentage p-character (%-p) of /)c NHOs in product-type CH (plusses) and CH (circles) NBOs along the IRC. Horizontal dashed lines mark standard sp, sp, sp hybrid types, and vertical lines markthegeometry of NTSi, NTS2 transition species (dashed cf. Fig. 10.6) and the energetic TS saddle-point (dotted). The discontinuity at. c — 0.7 marks the transition to CHOOSE structures with higher occupancy in the CH anfibond, indicative of essential nonbonding character [cf. (10.13)].

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