NATURE OF M delta+...delta+C-O delta- INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

作者：Buralli Gabriel J; Duarte Dario J R^*; Peruchena Nelida M

来源：Quimica Nova, 2016, 39(6): 676-685.

DOI：10.5935/0100-4042.20160080

• Laplacian
• QTAIM
• coordination complexes
• dative covalent bond

NATURE OF M delta+...delta+C-O delta- INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION. The nature of the metal-ligand interactions, in the [Ti(CO)(6)](2-), [V(CO)(6)](-), [Cr(CO)(6)], [Mn(CO)(6)](+), [Fe(CO)(6)](2+) and [Co(CO)(6)](3+) complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms in Molecules (QTAIM) and Electron Function Localization (ELF). The calculations were made using B3LYP method with the 6-311++G(2d,2p) basis set. The results show that the charge transferences (both sigma-donation and pi-backbonding) and the electrostatic interaction between the lone pair of C atom of the CO molecule and nucleus of the metal species play a key role in stabilizing of these metal complexes. Finally, we have found QTAIM parameters that explaining the nature of the M delta+...delta+C-O delta- interactions in metal carbonyls.

• 出版日期2016-7