Synthesis, Structure, Luminescent Property and Theoretical studies of 4-Chloro-2, 6-Bis[(3, 5-Dimethyl-1H-pyrazol-1-yl)methyl]phenol. (September 2014)

• Record Type: Journal Article
• Authors: Tang, Li-Zhipeng; Tao, Feng; Cheng, Mei-Ling; Liu, Qi
• Is Part Of: Journal of chemical research. Volume 38:Number 9(2014)
• Page Start: 528
• Page End: 531
• Publication Date: 2014-09
• Subjects: synthesis -- crystal structure -- density functional theory calculation -- luminescent property; Chemistry -- Research -- Periodicals; Chemistry -- Periodicals; 540.5
• DOI: 10.3184/174751914X14075068287922
• Languages: English
• ISSNs: 1747-5198

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.