Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds†,New Journal of Chemistry

当前位置： X-MOL 学术 › New J. Chem. › 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.)

Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds†
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2018-09-03 00:00:00 , DOI: 10.1039/c8nj03080d
J. Conradie _{1,

2,

3,

4} , M. M. Conradie _{1,

2,

3,

4} , K. M. Tawfiq _{1,

5,

6,

7,

8} , S. J. Coles _{8,

9,

10,

11,

12} , G. J. Tizzard _{8,

9,

10,

11,

12} , C. Wilson _{8,

13,

14,

15,

16} , J. H. Potgieter _{5,

6,

7,

8,

17}

Affiliation

Department of Chemistry
University of the Free State
Bloemfontein
South Africa
Division of Chemistry and Environmental Science
Manchester Metropolitan University
Manchester
UK
EPSRC National Crystallography Service
Chemistry
University of Southampton
Southampton
School of Chemistry
University of Glasgow
Joseph Black Building
Glasgow
School of Chemical and Metallurgical Engineering

The syntheses, characterization and experimental solid state X-ray structures of five low-spin paramagnetic 2-pyridyl-(1,2,3)-triazole-copper compounds, [Cu(Lⁿ)₂Cl₂], are presented in this study, for the following five Lⁿ ligands: L¹ = 2-(1-(p-tolyl)-1H-(1,2,3-triazol-4-yl)pyridine), L² = 2-(1-(4-chlorophenyl)-1H-(1,2,3-triazol-4-yl)pyridine), L³ = 4-(4-(pyridin-2-yl)-1H-(1,2,3-triazol-4-yl)benzonitril), L⁴ = 2-(1-phenyl-1H-(1,2,3-triazol-4-yl)pyridine) and L⁵ = 2-(1-(4-(trifluoromethyl)phenyl)-1H-(1,2,3-triazol-4-yl)pyridine). These five [Cu(Lⁿ)₂Cl₂] complexes each contain two bidentate 2-pyridyl-(1,2,3)-triazole (Lⁿ) and two chloride ions as ligands, with the Cu–N(pyridine) bonds, Cu–N(triazole) and Cu–Cl bonds trans to each other. All five [Cu(Lⁿ)₂Cl₂] compounds display elongation Jahn–Teller distortion, either along opposite Cu–N(triazole) bonds, or along opposite Cu–Cl bonds, as indicated by their obtained solid state crystal structures. Quantum chemistry calculations, using density functional theory, indicated however that elongation Jahn–Teller distortion is in fact possible along any two opposite bonds in these octahedral compounds with the elongation distortion along the opposite Cu–N(triazole) bonds being the most stable structure.

中文翻译：

含2-吡啶基-（1,2,3）-三唑的铜（ii）化合物中的Jahn–Teller变形†

本文介绍了五种低旋顺磁性2-吡啶基-（1,2,3）-三唑-铜化合物[Cu（L ⁿ）₂ Cl ₂ ]的合成，表征和实验固态X射线结构。对于以下五个L ⁿ配体进行研究：L ¹ = 2-（1-（对甲苯基）-1 H-（1,2,3-三唑-4-基）吡啶），L ² = 2-（1 -（4-氯苯基）-1 H-（1,2,3-三唑-4-基）吡啶），L ³ = 4-（4-（吡啶-2-基）-1 H-（1,2， 3-三唑-4-基）苯甲腈），L ⁴ = 2-（1-苯基-1 H-（1,2,3-三唑-4-基）吡啶）和L ⁵＝ 2-（1-（4-（三氟甲基）苯基）-1 H-（1,2,3-三唑-4-基）吡啶）。这五个[Cu（L ⁿ）₂ Cl ₂ ]络合物每个都包含两个二齿2-吡啶基-（1,2,3）-三唑（L ⁿ）和两个氯离子作为配体，并带有Cu–N（吡啶）键，铜- N（三唑）和Cu-Cl键的反式到彼此。全部五个[Cu（L ⁿ）₂ Cl ₂]化合物显示出延展的Jahn–Teller畸变，或者沿着相反的Cu–N（三唑）键，或者沿着相反的Cu–Cl键，如其获得的固态晶体结构所示。然而，使用密度泛函理论的量子化学计算表明，实际上这些八面体化合物中的任何两个相对键都可能发生Jahn-Teller延伸畸变，而沿着相对的Cu-N（三唑）键所产生的延伸畸变是最稳定的结构。

更新日期：2018-09-03

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11