Three-dimensional molecular network, [{Cu(dps) 2(SO 4)}·3H 2O·DMF] n, and its different third-order NLO performance (dps=4,4′-dipyridyl sulfide)

Abstract

A new three-dimensional non-interpenetrating coordination polymer, [{Cu(dps) 2(SO 4)}·3H 2O·DMF] n ( 1) (dps=4,4′-dipyridyl sulfide) was synthesized and structurally characterized. 1 crystallizes in triclinic system, space group P−1 with cell parameters of a=10.9412(1) Å, b=11.8999(1) Å, c=12.5057(1) Å, V=1400.7(3) Å 3, Z=2, D c=1.573 g cm −3, F(0 0 0)=686, μ=1.059 mm −1. R 1=0.0436, w R 2=0.1148. In the polymeric architecture, SO 4 2 - serve as bridging coligands to connect highly puckered [Cu 2(dps) 2] n frameworks resulting in a 3D motif containing channels for guest molecule inclusion. Quantum chemistry calculation shows that the third-order NLO properties of polymer 1 are controlled by SO 4 2 - groups and dps ligands, and metal ions have less influence on the third-order NLO properties.