1,1'-（丁烷-1,3-二炔-1,4-二亚基）双（环己烷-1-醇）的合成、晶体结构、 Hirshfeld表面分析及密度泛函理论研究
Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).
作者信息
Tirkasheva Sarvinoz I, Ziyadullaev Odiljon E, Eshimbetov Alisher G, Ibragimov Bakhtiyar T, Ashurov Jamshid M
机构信息
Chirchik State Pedagogical University, 111700, A. Temur Str. 104, Chirchik, Uzbekistan.
Institute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan, 100125, M. Ulugbek Str 83, Tashkent, Uzbekistan.
出版信息
Acta Crystallogr E Crystallogr Commun. 2023 Jun 2;79(Pt 7):605-609. doi: 10.1107/S2056989023004772. eCollection 2023 Jun 1.
The title compound, CHO, was synthesized in order to obtain its guest-free form because 'wheel-and-axle'-shaped mol-ecules tend to crystallize from solutions as solvates or host-guest mol-ecules. It crystallizes in the monoclinic space group 2/ with two crystallographically non-equivalent mol-ecules, one situated on an inversion center and the other on a twofold axis. The rod-like 1,3-diyne fragments have the usual linear geometry. In the crystal, O-H ⋯ O bonds form eight-membered rings of the (8) type, linking mol-ecules into layers. The Hirshfeld surface analysis indicates that the largest con-tributions are from inter-molecular H⋯H ( 71%) and H⋯C/C⋯H ( 19%) contacts. The energies of the frontier mol-ecular orbitals were determined by DFT calculations at the B3LYP/def2-TZVP level of theory.
合成了标题化合物CHO，以获得其无客体形式，因为“轮轴”状分子倾向于从溶液中结晶为溶剂化物或主客体分子。它结晶于单斜空间群2/，有两个晶体学上不等价的分子，一个位于对称中心，另一个位于二重轴上。棒状的1,3-二炔片段具有常见的线性几何形状。在晶体中，O-H⋯O键形成(8)型八元环，将分子连接成层。 Hirshfeld表面分析表明，最大的贡献来自分子间的H⋯H（71%）和H⋯C/C⋯H（19%）接触。前沿分子轨道的能量通过密度泛函理论（DFT）在B3LYP/def2-TZVP理论水平上进行计算确定。
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