Kan Kaynar Nihal, Tanak Hasan, Macit Mustafa, Özdemir Namık
Department of Physics, Faculty of Arts & Science, Amasya University, TR-05100, Amasya, Turkey.
Department of Chemistry, Faculty of Arts & Science, Ondokuz Mayıs University, TR-55139 Samsun, Turkey.
Acta Crystallogr E Crystallogr Commun. 2020 Apr 24;76(Pt 5):732-735. doi: 10.1107/S205698902000537X. eCollection 2020 May 1.
The title compound, CHFNO, is an -hy-droxy Schiff base compound, which adopts the enol-imine tautomeric form in the solid state. The mol-ecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52 (10)°. The tri-fluoro-methyl group shows rotational disorder over two sites, with occupancies of 0.798 (6) and 0.202 (6). An intra-molecular O-H⋯N hydrogen bonding generates an (6) ring motif. The crystal structure is consolidated by C-H⋯π inter-actions. The mol-ecular structure was optimized density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and mol-ecular electrostatic potential map were also examined by DFT computations.
标题化合物CHFNO是一种α-羟基席夫碱化合物，在固态时采用烯醇-亚胺互变异构形式。分子结构非平面，芳环平面之间的二面角为85.52 (10)°。三氟甲基在两个位置上呈现旋转无序，占有率分别为0.798 (6) 和0.202 (6)。分子内O-H⋯N氢键形成一个（6）环模式。晶体结构通过C-H⋯π相互作用得以巩固。采用密度泛函理论（DFT）方法，使用B3LYP泛函和LanL2DZ基组对分子结构进行了优化。理论结构与实验数据吻合良好。还通过DFT计算研究了前线轨道和分子静电势图。
