Theoretical studies on the geometry, hydrogen bonding and electronic properties of enaminones with ring that includes 4- hydroxyl 6- methyl 2-pyran and binuclear molybdenum complex with this compound

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Abstract

        Theoretical studies on the geometrical parameters, hydrogen bonding and electronic properties of enamine ligand containing pyran cycle [C19H19O7N] and molybdenum bi-nuclear complex [C40H44Mo2N2O20] were investigated using Hartree-fock (HF) and density functional theory (DFT) methods.  These calculations were performed with the B3LYP, BPV86, B3PW91 and HF  theoretical methods using the 6-311G, 6-311G**, 6-311++G** and LanL2DZ basis sets. To estimate the error rate between theoretical data and experimental data, RSquare and SError values were that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting of hydrogen bonding and also HOMO and LUMO orbital’s energy achieved.

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Applied Chemistry Today
Volume 8, Issue 28
November 2013
Pages 57-68

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