Synthesis, Structure, Luminescent Property and Theoretical studies of 4-Chloro-2,6-Bis[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]phenol

Abstract

4-Chloro-2,6-bis[(3,5-dimethyl-1 H-pyrazol-1-yl)methyl]phenol has been synthesised and characterised, including by single-crystal X-ray diffraction. The benzene ring system is planar and makes dihedral angles of 88.90°(0.14) and 59.84°(0.11) with two pyrazole rings, respectively, and the two pyrazole rings are arranged trans to each other with the dihedral angles 87.22°(0.15). The luminescent property of the title compound was investigated. The molecular structure of the title compound has been optimised by density functional theory with B3LYP/6-31G (d, p) level, the optimised geometer parameters and vibrational frequencies are consistent with the experiment data.