Molecular graphics modeling of organometallic reactivity

Abstract New molecular graphics techniques for evaluating and representing intermolecular interaction energies are described. The theoretical model is based on approximate procedures to estimate electrostatic, charge transfer and exchange repulsion components of the interaction energy between an organometallic substrate and an incoming reagent, which leads to short response times allowing to utilize the model as a routine tool on an interactive molecular graphics facility. Represented as a color-coded reactivity index both on dot molecular surfaces and solid models, the results are in very good agreement with experimental evidence for several important organometallic reaction mechanisms.

[1]  Stephen Wilson,et al.  Chemistry by Computer , 1986 .

[2]  Jacques Weber,et al.  Recent Developments in Molecular Graphics , 1988, Visualisierungstechniken und Algorithmen.

[3]  Jacques Weber,et al.  Computer graphics applications of electron deformation densities and electrostatic potentials in coordination chemistry , 1986 .

[4]  W. McFarlane,et al.  711. The formation of metal–hydrogen bonds in the protonation of transition-metal–carbonyl complexes , 1962 .

[5]  Denise Barthomeuf,et al.  A general hypothesis on zeolites physicochemical properties. Applications to adsorption, acidity, catalysis, and electrochemistry , 1979 .

[6]  J. H. Richards,et al.  PROTONATION OF METALLOCENES BY STRONG ACIDS. STRUCTURE OF THE CATION , 1960 .

[7]  Keiji Morokuma,et al.  Why do molecules interact? The origin of electron donor-acceptor complexes, hydrogen bonding and proton affinity , 1977 .

[8]  Malcolm L. H. Green,et al.  Nucleophilic addition to organotransition metal cations containing unsaturated hydrocarbon ligands : A survey and interpretation , 1978 .

[9]  Enrico Clementi,et al.  Ab initio computational chemistry , 1985 .

[10]  Jacopo Tomasi,et al.  The electrostatic molecular potential as a tool for the interpretation of molecular properties , 1973 .

[11]  M Karplus,et al.  The dynamics of proteins. , 1986, Scientific American.

[12]  R. Hoffmann.  An Extended Hückel Theory. I. Hydrocarbons , 1963 .

[13]  Anthony K. Cheetham,et al.  Modelling the Chemistry of Zeolites by Computer Graphics , 1984 .

[14]  Rainer Franke,et al.  Theoretical drug design methods , 1984 .

[15]  M. L. Connolly.  Solvent-accessible surfaces of proteins and nucleic acids. , 1983, Science.

[16]  Jacques Weber,et al.  The modelling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques , 1988, J. Comput. Aided Mol. Des..