title: Synthesis, Characterization, Properties and DFT Calculations of 2-(Benzo[b]thiophen-2-yl)pyridine-based Iridium(III) Complexes with Different Ancillary Ligands.
abstract: A series of new cyclometalated btp-based iridium(III) complexes with three different ancillary ligands, Ir(btp)2(bozp) (3a), Ir(btp)2(btzp) (3b) and Ir(btp)2(izp) (3c) (btp = 2-(benzo[b]thiophen-2-yl)pyridine, bozp =2-(benzo[d]oxazol-2-yl)phenol, btzp =2-(benzo[d]thiazol-2-yl)phenol, izp = 2-(2 H-indazol-2-yl)phenol), have been synthesized and fully characterized. The crystal structure of 3b has been determined by single crystal X-ray diffraction analysis. A comparative study has been carried out for complexes 3a - 3c by UV-vis absorption spectroscopy, photoluminescence spectroscopy, cyclic voltammetry and DFT calculations. This observation illustrates that the substitution of N or S in ancillary ligand can lead to a marked bathochromic shift of absorption and emission wavelengths. The spectroscopic characterisation of these complexes has been complemented by DFT and TD-DFT calculations, supporting the assignment of (3)MLCT/(3)LC to the lowest energy excited state.
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China.
authors.forename: Gao-Nan
authors.initials: GN
authors.lastname: Li
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China.
authors.forename: Yong-Pi
authors.initials: YP
authors.lastname: Zeng
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China.
authors.forename: Kai-Xiu
authors.initials: KX
authors.lastname: Li
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China.
authors.forename: Hao-Hua
authors.initials: HH
authors.lastname: Chen
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Xie
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China.
authors.forename: Fu-Lin
authors.initials: FL
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Tropical Medicinal Plant Chemistry of Ministry of Education, Hainan Normal University, Haikou, 571158, China.
authors.forename: Guang-Ying
authors.initials: GY
authors.lastname: Chen
authors.affiliation: College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou, 571158, China. niuzhigang1982@126.com.|Key Laboratory of Tropical Medicinal Plant Chemistry of Ministry of Education, Hainan Normal University, Haikou, 571158, China. niuzhigang1982@126.com.
authors.forename: Zhi-Gang
authors.initials: ZG
authors.lastname: Niu
mesh_terms: D018360:Crystallography, X-Ray; D007495:Iridium / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D013876:Thiophenes / Q000737:chemistry*
chemical_list: C000611348:2-(benzo(b)thiophen-2-yl)pyridine; D008024:Ligands; D009942:Organometallic Compounds; D011725:Pyridines; D013876:Thiophenes; D007495:Iridium
keywords: 2-(Benzo[b]thiophen-2-yl)pyridine; Ancillary ligand; DFT calculation; Iridium(III) complex; Photoluminescence