（）-2,6-二-叔丁基-4-{[2-（吡啶-2-基）肼-1-亚基]甲基}苯酚的晶体结构与密度泛函理论研究
Crystal structure and DFT study of ()-2,6-di--butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol.
作者信息
Faizi Md Serajul Haque, Haque Ashanul, Dege Mustafa, Dege Necmi, Malysheva Maria L
机构信息
Department of Chemistry, College of Science, Sultan Qaboos University, PO Box 36 Al-Khod 123, Muscat, Sultanate of , Oman.
Spraying Systems Company Turkey, Esentepe Mah. Kore Şehitleri Cad. Kaya Aldoğan Sok., Serhan apt. No:3 Daire:3 Şişli / İstanbul, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2017 Sep 12;73(Pt 10):1449-1452. doi: 10.1107/S2056989017011707. eCollection 2017 Oct 1.
The title compound, CHNO, was synthesized by condensation reaction of 3,5-di--butyl-4-hy-droxy-benzaldehyde and 2-hydrazinyl-pyridine, and crystallizes in the centrosymmetric monoclinic space group 2/. The conformation about the C=N bond is . The dihedral angle between the rings is 18.1 (3)°. An inter-molecular N-H⋯N hydrogen bond generates an (8) ring motif. In the crystal, N-H⋯N hydrogen bonds connect pairs of mol-ecules, forming dimers. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state.
标题化合物CHNO是通过3,5-二叔丁基-4-羟基苯甲醛与2-肼基吡啶的缩合反应合成的，结晶于中心对称的单斜空间群2/。C=N键的构象为。环之间的二面角为18.1(3)°。分子间N-H⋯N氢键产生一个(8)环 motif。在晶体中，N-H⋯N氢键连接分子对，形成二聚体。将密度泛函理论(DFT)在B3LYP/6-311G(d,p)水平上优化的结构与实验测定的固态分子结构进行了比较。
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