Catal

Catal

Catal is a package extending the effective Hamiltonian approach to catalytic complexes of transition metals (with a transition metal atom with open d-shell) written by Andrei M. Tokmachev and Andrei L. Tchougreeff.
Catalysis is considered as a process of deformation of potential energy surface of the system "reactants/products" through the interaction with catalyst. The interaction is mainly with the d-shell of a transition metal ion surrounded by inactive (ancillary) ligands.

Source: Catal, by Andrei M. Tokmachev and Andrei L. Tchougreeff.

Publications: when using this program please quote

1. A.L. Tchougréeff, I.A. Misurkin. The theory of the catalytic activity of transition metal complexes exemplified by the reaction of isomerization of quadricyclene to norbornadiene. Dokl. AN SSSR, 291 (1986) 1177-1181 [ Dokl. AN SSSR (Physical Chemistry), 291 (1986) 1151].
2. A.M. Tokmachev, A.L. Tchougréeff. Method for calculation of electronic states of transition metal complexes containing chemically active ligands.
   Zh. Fiz. Khim. 74 (2000) 66-70 [Russ. J. Phys. Chem. 74 (2000) ].
3. A.M. Tokmachev, A.L. Tchougréeff and I.A. Misurkin. Effective Hamiltonian Approach to Catalytic Activity of Transition Metal Complexes. Int. J. Quant. Chem. 84 (2001) 99-109.
4. A.L. Tchougréeff, A.M. Tokmachev, R. Dronskowski. Resonance theory of catalytic action of transition metal complexes as exemplified by that of metal porphyrins in quadricyclane/norbornadiene isomerization. Int. J. Quant. Chem. 113 (2013) 1833-1846.