8-羟基-1,2,3,5,6,7-六氢吡啶并[3,2,1-]喹啉-9-甲醛的晶体结构与密度泛函理论研究
Crystal structure and DFT study of 8-hy-droxy-1,2,3,5,6,7-hexa-hydro-pyrido[3,2,1-]quinoline-9-carbaldehyde.
作者信息
Faizi Md Serajul Haque, 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, Oman.
Ondokuz Mayıs University, Arts and Sciences Faculty, Department of Physics, 55139 Samsun, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2017 Apr 28;73(Pt 5):791-794. doi: 10.1107/S2056989017005886. eCollection 2017 May 1.
In the title compound, CHNO, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hy-droxy group forms an intra-molecular hydrogen bond to the aldehyde O atom, generating an (6) ring motif. Weak inter-molecular C-H⋯O hydrogen bonds help to stabilize the crystal structure. 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.
在标题化合物CHNO中，久洛里定部分的稠合非芳香环呈信封式构象。羟基与醛的O原子形成分子内氢键，生成一个(6)环结构单元。弱的分子间C-H⋯O氢键有助于稳定晶体结构。将密度泛函理论(DFT)在B3LYP/6-311 G(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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