Pseudo reaction coordinate

Use a pseudo reaction coordinate with one parameter constrained followed by a quasi-Newton optimization. 

Bader 46) considered the implications of the pseudo Jahn-Teller theorem for this and deduced that the bond stretching E mode would be the most likely reaction coordinate, and one can see from Fig. 10 that this would lead to the required products if continued to dissociation. 

The potential energy surface displayed in Figures 5a and 5b shows that there is no potential energy barrier between the square pyramid at A = >B = 101.3° and the two trigonal bipyramids situated at the two minima. Movement along the reaction coordinate connecting the two trigonal bipyramids is usually described as the Berry pseudo-rotation.13... 

Ammonium dithiocarbamates can be prepared through reaction (11). With HC1 or H2S04 at lower temperatures the free acids are formed. Only one transition metal complex (37) is known, with a pseudo-octahedral coordination of Ni four sulfur atoms of the dithiocarbamate in the equatorial plane and two pyridine solvent molecules at the apical positions. Sulfides can be eliminated from monosubstituted dithiocarbamates to give isothiocyanates.53... 

A transition state theory formalism (Equation 9.10) was used to calculate the lsO KIE from the reaction coordinate frequency (rrc), defined as the mode that converts the 0—0 vibration into a translation, and the pseudo-equilibrium constant for forming the transition state (KTs). In the expression for the latter (Equation 9.11), the one vibration that becomes the reaction coordinate has been removed. 

The organosamarium(II) complex Sm( / 5-CsMc5)2 has the bent-metallocene structure, which can be attributed to polarization effects its THF solvate Sm( / 5-C5Mc5)2(TI If )2 exhibits the expected pseudo-tetrahedral coordination geometry. Sm( j5-C5Me5 )i] is a very powerful reductant, and its notable reactions include the reduction of aromatic hydrocarbons such as anthracene and of dinitrogen, as illustrated in the following scheme ... 

The complexation reactions of pilocarpine with cobalt(II), nickel(II), copper(II), and zinc(II) ions were investigated (84). The complexes were characterized by spectrophotometry, conductivity, ESR, NMR, and magnetic susceptibility measurements. In each case, the metal ion was pseudo-tetrahedrally coordinated. Pilocarpine interacts with the metal ion through the imidazole ring. 

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