Zinc Metal-Organic Coordination Polymer with 4,7-di(1,2,4-triazol-1-yl)-2,1,3-Benzothiadiazole and 1,4-Naphthalene Dicarboxylic Acid: Luminescent Properties and Guest–Host Charge Transfer

Abstract

Abstract: Metal-organic coordination polymer {[Zn7O2(tr2btd)2(1,4-ndc)6]·2tr2btd}n representing an inclusion compound of free ligand molecules in the pores of the 3D framework is synthesized by the interaction of zinc 4,7-di(1,2,4-triazol-1-yl)-2,1,3-benzothiadiazole (tr2btd) nitrate and 1,4-naphthalene dicarboxylic acid (1,4-H2ndc). Features of the interaction of guest molecules with the framework are investigated by single crystal X-ray diffraction, IR spectroscopy, and quantum chemical calculations. The study of the luminescent properties of compounds shows a bathochromic shift of the emission maximum that is unusual for coordination polymers with tr2btd as a linker. Quantum chemical calculations at the density functional theory level reveals charge transfer between the guest molecule and the framework during emission.