当前位置: X-MOL 学术Acta Cryst. B › 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.)
Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-05-18 , DOI: 10.1107/s2052520620004333
Reza Kia 1 , Azadeh Kalaghchi 1
Affiliation  

A series of new chlorido‐tricarbonylrhenium(I) complexes bearing alkyl‐substituted diazabutadiene (DAB) ligands, namely N,N′‐bis(2,4‐dimethylbenzene)‐1,4‐diazabutadiene (L1), N,N′‐bis(2,4‐dimethylbenzene)‐2,3‐dimethyl‐1,4‐diazabutadiene (L2), N,N′‐bis(2,4,6‐trimethylbenzene)‐2,3‐dimethyl‐1,4‐diazabutadiene (L3) and N,N′‐bis(2,6‐diisopropylbenzene)‐1,4‐diazabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X‐ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non‐covalent interaction index methods have been used to study the optimized geometry in the gas phase and intra‐ and intermolecular interactions in the complexes, respectively. The most important studied interactions in these metal carbonyl complexes are n→π*, n→σ* and π→π*. Among complexes 14, only 2 shows interesting intermolecular n→π* interactions due to lp(C[triple‐bond]O)…π* and lp(Cl)…π* (lp = lone pair) contacts.

中文翻译:

一系列氯代-三羰基-二氮杂丁二烯hen(I)配合物中的分子内和分子间相互作用:结构和理论研究。

轴承烷基取代diazabutadiene(DAB)的配体,即A一系列新chlorido-tricarbonylrhenium(I)络合物ÑÑ ' -双(2,4-二甲基苯基)-1,4- diazabutadiene(L1),ÑÑ ' -双(2,4-二甲基苯)-2-,3-二甲基-1,4-二氮杂丁二烯(L2),NN'-双(2,4,6-三甲苯)-2,3-二甲基-1,4-二氮杂丁二烯(L3)和NN合成并研究了'-双(2,6-二异丙基苯)-1,4-重氮丁二烯(L4)。晶体结构已通过X射线衍射和光谱法得到了充分表征。密度泛函理论,自然键轨道和非共价相互作用指数方法已分别用于研究气相的最佳几何构型和配合物中分子间和分子间的相互作用。这些羰基金属络合物中最重要的研究相互作用是n →π*,n →σ*和π→π*。之间的复合物1 - 4,只有2示出了有趣的分子间Ñ →π*的相互作用由于LP(C [三键] O)...π*和LP(CL)...π*(LP =孤对)触点。
更新日期:2020-05-18
down
wechat
bug