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The EHMO calculation of newly synthesized compound, MoPd(μ-Ph2-Ppy)2(μ-CO)(CO)2Cl2 gave the HOMO and LUMO energies close to -11 eV showing the stability of this compound. The net charges on Pd and Mo were +0.2119 and +0.4409, respectively, lower than their corresponding formal oxidation states. The calculation gave a small but a positive overlap population, +0.0182, indicating the existence of a metal-metal bond. Similar calculation was also carried out for some related compounds containing Mo-to-M (Metal) bond.
The EHMO calculation of newly synthesized compound, MoPd (μ-Ph2-Ppy) 2 (μ-CO) (CO) 2Cl2 gave the HOMO and LUMO energies close to -11 eV showing the stability of this compound. The net charges on Pd and Mo were +0.2119 and +0.4409, respectively, lower than their corresponding formal oxidation states. The calculation gave a small but a positive overlap population, +0.0182, indicating the existence of a metal-metal bond. Similar calculation was also carried out for some related compounds containing Mo-to-M (Metal) bond.