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Title

DFT CALCULATIONS AND THEORETICAL INVESTIGATIONS OF NEW LEAD (II) AZA-AROMATIC BASE LIGAND

Pages

 Start Page | End Page

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Abstract

 THE DIVERSITY OF STRUCTURES IN NON-TRANSITION-METAL COMPLEXES IS ASCRIBED TO THE FACT THAT D ATOMIC ORBITALS OF THE METAL CENTER ARE FULLY OCCUPIED [1]. LEAD (II) HAS AN ELECTRONIC STRUCTURE [XE]4F145D106S2. DUE TO RELATIVISTIC EFFECTS, THE 6S ORBITAL IS CONTRACTED AND STABILIZED. AS MENTIONED ABOVE, THIS STABILIZED 6S PAIR REDUCES ITS PARTICIPATION IN THE CHEMISTRY OF THE ELEMENT (BECOMING AN “INERT-PAIR”) AND THIS EXPLAINS WHY INORGANIC PB FORMS COMPOUNDS IN A LOWER OXIDATION STATE (LESS BY TWO) THAN WOULD BE EXPECTED FROM ITS GROUP NUMBER [2]. THEORETICAL MODELING HAS BECOME AN IMPORTANT TOOL TO CHARACTERIZE COORDINATION COMPOUNDS. DFT METHOD HAS EMERGED AS A VERY USEFUL AND COST-EFFECTIVE TOOL FOR INVESTIGATING METAL COMPLEXES [3]. HEREIN WE REPORT A COMPUTATIONAL INVESTIGATION OF LEAD (II) COORDINATION COMPOUND WITH THE PRESENCE OF AZAAROMATIC BASED LIGAND (DMP) WITH DFT METHOD. THE CALCULATIONS INDICATE THAT COMPLEX HAS 103 OCCUPIED MOLECULAR ORBITALS (MOS). THE CALCULATED HOMO–LUMO GAP IS 0.117 A.U.

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