LAUSR

Abstract Copper(II) carboxylate complexes [Cu 2 {CH 3 CH(C 6 H 5 )CH 2 COO} 4 ] n ( 1 ) and [Cu 2 {CH 3 CH(C 6 H 5 )CH 2 COO} 4 (3-MePy) 2 ] ( 2 ) were synthesized and characterized by FT-IR and single crystal X-ray analyses. Bridging bidentate binding modes of the carboxylate ligands were first suggested by FT-IR spectra and later on confirmed by x-ray diffraction. Complexes 1 and 2 exhibited polymeric and discrete molecular units, respectively, with a paddle wheel arrangement of the bridging carboxylate ligands around the copper centers with octahedral coordination geometry. Both the complexes have shown hypochromism with no (complex 2 ) or a very small red shift of 3 nm (complex 1 ) on addition of SSDNA suggesting a mixed binding mode consisting of partial intercalation of the complexes into the base pairs of DNA together with groove binding. Molecular docking studies have shown increase in steric descriptors including octanol-water partition coefficient (slogP), molar refractivity ( M R ), and surface volume ( V surf ) with increasing binding strength of the complexes.