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DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit
(SPRINGER INTERNATIONAL PUBLISHING AG, 2019)
CO-releasing (CORM) complexes ([(CO)(4)LW](2)(mu-DPB) (L=CO, PMe3, P(OMe)(3), PPh3 and P(OPh)(3)) were optimized using various methods and basis sets. The most suitable level according to the correlation between the ...