نویسندگان
دانشگاه آزاد اسلامی
چکیده
کلیدواژهها
عنوان مقاله [English]
نویسندگان [English]
       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 orbitalâs attendance in making molecular orbitalâs, atoms electrical charge, the sustainable energy resulting of hydrogen bonding and also HOMO and LUMO orbitalâs energy achieved.
کلیدواژهها [English]
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