Photochemistry of organometallics: potential energy surfaces and reaction mechanisms

Energy Profiles and Reaction Surfaces

by determining spectrometrically the extent of ionization for p-anisyldiphenylmethanol and correlated it with the known pKR+ value (-1.24)37 of p-anisyldiphenylmethyl cation. The ~ K R + values for the monocations and also the values corresponding to the second neutralization of the dications were determined at 25 "C in 50% acetonitrile by means of the UV spectrophotometric method described in ...

Potential Energy Surfaces

Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Locating All Transition States and Studying the Reaction Pathways of Potential Energy Surfaces

We propose a new method for calculating all stationary states, including saddle points of all orders, of a potential energy surface based on the BB deterministic branch and bound global optimization algorithm. This method is based on rigorous optimization methods and ooers a theoretical guarentee of enclosing all solutions to the equation rV = 0. We apply this method to Murrel-Sorbie analytic p...

Potential energy surfaces and reaction pathways for light-mediated self-organization of metal nanoparticle clusters.

Potential energy surfaces are the central concept in understanding the assembly of molecules; atoms form molecules via covalent bonds with structures defined by the stationary points of the surfaces. Similarly, dispersion interactions give Lennard-Jones potentials that describe atomic clusters and liquids. The formation of molecules and clusters can follow various pathways depending on the init...