Hydrothermal Synthesis, Crystal Structure, Spectrum Properties and Quantum Chemical Calculation of a Trinuclear Copper(II) Complex with 3-(Pyridin-2-yl)-1,2,4-triazole

A three-dimensional framework copper(II) coordination polymer with copper carbonate basic and 3-(pyridin-2-yl)-1,2,4-triazole (Hpt) has been hydrothemally synthesized. The complex (2, C14H10CuN8 center dot 3H(2)O) crystallizes in tetragonal, space group P4(2)/n, a = 2.08581(12), b = 2.08581(12), c = 0.72331(4) nm, M-r = 761.73, V= 3.1468(3) nm(3), D-c = 1.608 g/cm(3), Z = 4, F(000) = 1552, GOOF = 1.07, R = 0.0515 and wR = 0.1689. Every asymmetric unit molecular structure of the complex is composed with one copper ion, one and half water molecules and two Hpt molecules. Each copper ion is coordinated with five nitrogen atoms from four Hpt molecules, forming a distorted square pyramidal geometry. The fluorescence spectrum analysis shows that the title complex at room temperature exhibits intense photoluminescence with maximum emission at 450 nm. The quantum chemistry calculation study on the complex has been performed. The stability, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals of the complex have been investigated.