Electronic Structure of some Selected metal complexes
حامد إبراهيم عبود محمد, فائق عبد الله محمد التميمي
كلية العلوم-جامعة بابل · العراق
The aim of the present work entitled "Electronic Structure of Some Selected Metal Complexes" is to present a theoretical study based on the hybrid functional of three parameters, Lee-Yang-Parr (B3LYP), of the density functional theory (DFT) quantum mechanical approach, together with the Stuttgart Dresden triple zeta (SDD) basis sets. All calculations are carried out by employing the used method in the Gaussian 09 package of programs. The studied metal complexes are twenty-four, divided into three groups: Platinum metal complexes, Vanadium metal complexes, and Aluminum metal complexes. The electronic structure of the complexes includes the structural, electronic, spectroscopic, and excitation states properties. The results show that the SDD basis sets are efficient and strongly suggested for heavy metals and provide good relaxation for the structures of the studied metal complexes, where the geometrical parameters for cis-platin are in good agreement with experimental results. Cis-platin has a large absolute value of chemical potential with a low value of electrophilic index. Cis-platin has a high ability to chemically interact with big molecules, and it takes place either in clinical use or under clinical trials. Some platinum metal complexes and compounds have a high symmetric distribution of electron density and electrostatic potential, while others exhibit various behaviors for electron transfer. Platinum metal complex isomers have the same behavior as platinum-centered compounds, such as carboplatin and oxaliplatin, used as drugs in clinical applications, where the ammine or bidentate ammine ligands, and either chlorides or carboxylates, act as leaving groups. The platinum metal complexes have a high ability to interact with large molecules due to their symmetry in space and to participate either in clinical use or under clinical trials as agents. All platinum metal complex compounds have an electrophilic index greater than that of cis-platin, and they..