当前位置: X-MOL 学术 › Inorganica Chimica Acta › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Synthesis, spectroscopic characterizations, photophysical properties and DFT studies of a novel iridium(III) complex containing 2-(2-butoxy-4-fluorophenyl)pyridine ligand
Inorganica Chimica Acta Pub Date : 2023-09-09 , DOI: 10.1016/j.ica.2023.121757
Norhana Zulkifli , Noorshida Mohd Ali , Nurul Husna As Saedah Bain , Yusnita Juahir , Suzaliza Mustafar , Norhayati Hashim , Mohd Sukeri Mohd Yusof , Ayman K. El-Sawaf , El Hassane Anouar

The iridium(III) complex, Ir(bFppy)2(pyim) (bFppy = 2-(2-butoxy-4-fluorophenyl)pyridine and pyim = 2-(1H-Imidazol-2-yl)pyridine) was excellently prepared between 2-(1H-Imidazol-2-yl)pyridine and chloro-bridged iridium(III) dimer via reflux reaction. Butoxy functional group and fluorine atom were added to the phenyl ring of 2-phenylpyridine at positions 2 and 4 respectively, as cyclometalating ligand. The Ir(bFppy)2(pyim) complex was characterized by spectroscopic methods: FTIR, NMR, LCMS and UV–Vis absorption. The presence of two sharp peaks at 1256 cm−1 and 1129 cm−1 due to ν(Csingle bondO) was revealed by IR analysis. The bands appear in the range of 1594–1567 cm−1 owing to the Cdouble bondC and Cdouble bondN aromatic ring stretching vibrations of phenyl and pyridine. The 1H NMR spectrum showed signals in the range of δ 5.50–8.60 ppm corresponding to phenylpyridine and pyridylimidazole protons. In contrast, the proton signals in the range of δ 0.80–4.50 ppm, assignable to butyl substituent. The UV–Vis spectrum displayed weaker and broader bands (333 nm and 376 nm) in the visible region due to the spin-forbidden 3MLCT transitions. The steady-state emission spectrum of the Ir(bFppy)2(pyim) complex in air-equilibrated methylene chloride solution at 298 K exhibited almost blue emission with a λmax at 466 nm. To support the experimental spectroscopic data, DFT and TD-DFT measurements were conducted using B3LYP in combination with the LanL2DZ basis set. The chemical shifts, vibrational modes and maximum absorptions of the Ir(bFppy)2(pyim) complex were relatively well reproduced.



中文翻译:

含有2-(2-丁氧基-4-氟苯基)吡啶配体的新型铱(III)络合物的合成、光谱表征、光物理性质和DFT研究

铱(III)配合物Ir(bFppy) 2 (pyim)(bFppy = 2-(2-丁氧基-4-氟苯基)吡啶和pyim = 2-(1 H-咪唑-2-基)吡啶)的制备非常出色2-(1H-咪唑-2-基)吡啶和氯桥铱(III)二聚体之间通过回流反应。2-苯基吡啶的苯环上分别在2位和4位添加丁氧基官能团和氟原子作为环金属化配体。Ir(bFppy) 2 (pyim) 配合物通过光谱方法进行表征:FTIR、NMR、LCMS 和 UV-Vis 吸收。由于 ν(C)在 1256 cm -1和 1129 cm -1处存在两个尖峰单键O)通过IR分析揭示。由于苯基和吡啶的CC和CN芳环伸缩振动,谱带出现在1594-1567 cm -1范围内。1 H NMR 谱显示δ 5.50–8.60 ppm范围内的信号,对应于苯基吡啶和吡啶咪唑质子相反,质子信号在δ 0.80–4.50 ppm范围内,可归因于丁基取代基。由于自旋禁止的3 MLCT 跃迁,紫外-可见光谱在可见光区域显示出更弱和更宽的谱带(333 nm 和 376 nm)。Ir(bFppy) 2的稳态发射光谱双键双键(pyim) 配合物在 298 K 空气平衡的二氯甲烷溶液中几乎呈蓝色发射,最大λ为 466 nm。为了支持实验光谱数据,使用 B3LYP 结合 LanL2DZ 基组进行 DFT 和 TD-DFT 测量。Ir(bFppy) 2 (pyim) 络合物的化学位移、振动模式和最大吸收得到相对较好的再现。

更新日期:2023-09-09
down
wechat
bug