Petrov Pavel A, Filippova Elizaveta A, Sukhikh Taisiya S, Novikov Alexander S, Sokolov Maxim N
Nikolaev Institute of Inorganic Chemistry SB RAS, Prosp. Lavrentieva 3, Novosibirsk 630090, Russia.
Novosibirsk State University, Pirogova 2, Novosibirsk 630090, Russia.
Inorg Chem. 2022 Jun 20;61(24):9184-9194. doi: 10.1021/acs.inorgchem.2c00751. Epub 2022 Jun 3.
Sterically hindered tellurium catecholate Te(Cat) (Cat = 3,6-di--butyl-catecholate) was synthesized with the reaction of amorphous Te with 3,6-di--butyl--benzoquinone. Adducts of Te(Cat) with various O- and N-donors were isolated and characterized by means of single-crystal X-ray diffraction along with IR, UV-vis, and NMR (H, C, and Te) spectroscopies. In the crystal structure of the adduct with 2,2'-bipyridine (bipy), the unprecedented μ-κ,':κ,'-bridging coordination mode of bipy was observed. Various intermolecular interactions Te...O, Te...N, and Te...C in adducts were analyzed using density functional theory calculations and quantum theory of atoms in molecules analysis. The estimated strength for appropriate short contacts varies from 0.9 to 5.3 kcal/mol, and they are attractive and purely non-covalent.
通过无定形碲与3,6-二叔丁基-对苯醌反应合成了空间位阻的邻苯二酚碲化物Te(Cat)（Cat = 3,6-二叔丁基-邻苯二酚）。分离出了Te(Cat)与各种O供体和N供体的加合物，并通过单晶X射线衍射以及红外、紫外可见和核磁共振（H、C和Te）光谱对其进行了表征。在与2,2'-联吡啶（bipy）形成的加合物的晶体结构中，观察到了前所未有的bipy的μ-κ,':κ,'-桥连配位模式。使用密度泛函理论计算和分子中原子的量子理论分析了加合物中的各种分子间相互作用Te...O、Te...N和Te...C。适当短接触的估计强度在0.9至5.3 kcal/mol之间变化，它们具有吸引力且完全是非共价的。
