The copper chemistry is very interesting because of plasticity of coordination ‎environment and high activity toward electron donor atoms [1]. To date, a lot of ‎coordination compounds bearing dipicolinic acid (pydcH2) associated by ‎different coligands have been reported in which Cu(II) and sometimes Cu(I) ‎adopted different polyhedron such as square, trigonal bipyrimid, square ‎pyramide or octahedron structures [2]. Many compounds with [Cu(pydc)] ‎fragment exist in Cambridge Structural Database which their differences are ‎coligand type, copper coordination environment and coordination mode of pydc ‎that all of them can affect on ultimate structure [3]. In this work, a new five- ‎coordinated complex, [Cu(pydc)(2-apym)(H2O)] that 2-apym= 2-‎aminopyrimidine, has been synthesized and characterized using X-ray crystal ‎structure analysis. Theoretical studies on the complex structure and coordination ‎environment of Cu(II) have been performed using density functional theory ‎‎(DFT) B3LYP level with various basis sets and also have been compared with ‎similar analogous structures. The relationship between coordination structures ‎and stability has been investigated in the analogous systems. The electronic ‎properties of these structures have been studied based on the natural bond ‎orbital (NBO) analysis.‎

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