Structural, vibrational, optical properties and DFT calculations of a zinc(II) chloride hybrid based on substituted bipyridinium cation

Abstract

A new zinc(II) chloride hybrid, 1,1′-ethylene-2,2′-bipyridinium tetrachlorozincate(II) ([EtBiPy][ZnCl4]) was synthesized by using [EtBiPy]Br2 and ZnSO4 as raw material in methanol solution acidized by concentrated hydrochloric acid. It was characterized by single-crystal and power X-ray diffraction technique as well as a variety of spectroscopic methods (FT-IR. Raman and UV–Vis). The prepared hybrid crystallizes in monoclinic system having isolated [ZnCl4]2− tetrahedron and substituted bipyridinium [EtBiPy]2+ cation. The material emits an intense blue emission under the excitation of UV light at 241 nm. The band gap, UV–Vis spectrum, and nonlinear optical (NLO) effect were investigated based on Density Functional Theory (DFT) calculation.