title: Experimental and theoretical investigations of copper (I/II) complexes with triazine-pyrazole derivatives as ligands and their in situ C-N bond cleavage.
abstract: Two copper complexes, Cu(SCN)(Mpz(∗)T-(EtO)2) (1) (Mpz(∗)T-(EtO)2=L3) and CuCl(H2O)(Mpz(∗)T-O2) (2) (Mpz(∗)T-O2=L4) were synthesized by the reaction of 2,4,6-tri(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine (L1) or 2,4,6-tri(1H-pyrazol-1-yl)-1,3,5-triazine (L2) with CuCl2·2H2O in anhydrous ethanol and methanol, respectively. The complexes were characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single crystal X-ray diffraction and X-ray powder diffraction. The structural characterizations and quantum mechanical calculations of the two complexes were analyzed in detail. It was found that an in site reaction occurred during the synthesis process of complexes 1 and 2, likely due to catalytic property of copper ions which leads to the C-N bond cleavage to generate new organic species, namely, Mpz(∗)T-(EtO)2 (L3) and Mpz(∗)T-O2 (L4).
authors.affiliation: College of Chemistry and Chemical Engineering, Liaoning Normal University, Huanghe Road 850(#), Dalian City 116029, PR China.
authors.forename: Ji-Xiao
authors.initials: JX
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Liaoning Normal University, Huanghe Road 850(#), Dalian City 116029, PR China.
authors.forename: Che
authors.initials: C
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Liaoning Normal University, Huanghe Road 850(#), Dalian City 116029, PR China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Liaoning Normal University, Huanghe Road 850(#), Dalian City 116029, PR China.
authors.forename: Xin-Yu
authors.initials: XY
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Liaoning Normal University, Huanghe Road 850(#), Dalian City 116029, PR China. Electronic address: xingyongheng2000@163.com.
authors.forename: Yong-Heng
authors.initials: YH
authors.lastname: Xing
authors.affiliation: Centre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Brisbane, Australia. Electronic address: q.sun@uq.edu.au.
authors.forename: Qiao
authors.initials: Q
authors.lastname: Sun
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008024:Ligands; D008958:Models, Molecular; D011720:Pyrazoles / Q000737:chemistry*; D014227:Triazines / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D008024:Ligands; D011720:Pyrazoles; D014227:Triazines; C031280:pyrazole; D003300:Copper
keywords: 1,3,5-Triazine–pyrazole derivative; Bond cleavage; Copper complexes; In situ reaction