NATURE OF Mδ+···δ+C-Oδ- INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

Química Nova

Duarte, Darío J. R.¹  Buralli, Gabriel J.¹  Peruchena, Nélida M.¹  Universidad Nacional del Nordeste, Corrientes, Argentina¹ 

关键词:  Laplacian;    QTAIM;    coordination complexes;    dative covalent bond;   

DOI  :  10.5935/0100-4042.20160080

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

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 σ-donation and π-backbonding) and the electrostatic interaction between the lone pair of C atom of the CO molecule and nucleus of the metal species play a

【 授权许可】

Unknown