Computer graphics applications of electron deformation densities and electrostatic potentials in coordination chemistry |
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| Affiliation: | 1. Laboratory of Material Chemistry, Faculty of Sciences of Bizerte, University of Carthage, Bizerte Zarzouna, Tunisia;2. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;3. Department of Theoretical and Applied Chemistry, South Ural State University, Lenin Prospect 76, Chelyabinsk 454080, Russian Federation;4. Department of Chemistry, University of Jyvaskyla, 40014 Jyvaskyla, Finland;5. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia;1. Departamento de Química, Universidade Federal de São Carlos, São Carlos, SP CEP: 13.565-905, Brazil;2. Instituto Federal de Educação, ciência e Tecnologia Baiano, Campus Guanambi, Guanambi, BA CEP: 46.430-000, Brazil;3. Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, São Paulo, SP CEP: 05508-900, Brazil;4. Department of Toxicology and Cancer Biology, University of Kentucky, USA;5. Departamento de Bioquímica e Química Orgânica, Instituto de Química, Universidade Estadual Paulista, Araraquara, SP CEP: 14.800-060, Brazil;6. Pontifícia Universidade Católica do Rio de Janeiro, Rio de Janeiro, RJ CEP: 22453-900, Brazil;7. Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, SP CEP: 13566-590, Brazil;8. Departamento de Química Geral e Inorgânica, Instituto de Química de Araraquara, UNESP - Univ. Estadual Paulista, Araraquara, SP CEP: 14.801-970, Brazil |
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| Abstract: | Computer programs have been developed in order to display on a raster scan device electron deformation densities and electrostatic potentials, both as 2D colour-filled contour maps and as 3D solid models. Furthermore, as this quantum chemical model has proved to be adequate for transition metal complexes, the combined use of the Xα formalism and computer graphics is expected to be of value in rationalizing the reactivity of coordination and organometallic compounds. The examples of [Cr(O2)4]3−, [Mo(O2)4]2− and [Nb(O2)4]3− are discussed in an attempt to understand the differences in catalytic properties exhibited by parent metal dioxygen complexes. |
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