Yeşilbağ Semanur, Çınar Emine Berrin, Dege Necmi, Ağar Erbil, Saif Eiad
Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, Turkey.
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, Turkey.
Acta Crystallogr E Crystallogr Commun. 2022 Mar 1;78(Pt 4):340-345. doi: 10.1107/S2056989022002092. eCollection 2022 Apr 1.
The title Schiff base compound, CHNO, synthesized by the condensation reaction of methyl 3-amino-4-methyl-benzoat and glyoxal in ethanol, crystallizes in the the monoclinic space group 2/. The mol-ecule is Z-shaped with the C-N-C-C torsion angle being 47.58 (18)°. In the crystal, pairs of mol-ecules are linked C-H⋯N hydrogen bonds, forming centrosymetric dimers with an (8) ring motif; this connectivity leads to the formation of columns running along the axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to explore the inter-molecular inter-actions and revealed that the most significant contributions to the crystal packing are from H⋯H (49.4%), H⋯O/O⋯H (19.0%) and H⋯C/C⋯H (17.5%) contacts. Energy frameworks were constructed through different inter-molecular inter-action energies to investigate the stability of the compound. The net inter-action energies for the title compound were found to be electrostatic ( = -48.4 kJ mol), polarization ( = -9.7 kJ mol), dispersion ( = -186.9 kJ mol) and repulsion ( = 94.9 kJ mol) with a total inter-action energy, , of -162.4 kJ mol.
席夫碱化合物CHNO由3-氨基-4-甲基苯甲酸甲酯与乙二醛在乙醇中通过缩合反应合成，结晶于单斜空间群2/。分子呈Z形，C-N-C-C扭转角为47.58 (18)°。在晶体中，分子对通过C-H⋯N氢键相连，形成具有(8)环 motif的中心对称二聚体；这种连接导致沿轴方向形成柱。使用 Hirshfeld 表面分析和二维指纹图谱来探索分子间相互作用，结果表明对晶体堆积贡献最大的是H⋯H（49.4%）、H⋯O/O⋯H（19.0%）和H⋯C/C⋯H（17.5%）接触。通过不同的分子间相互作用能构建能量框架，以研究该化合物的稳定性。发现标题化合物的净相互作用能为静电能（ = -48.4 kJ mol）、极化能（ = -9.7 kJ mol）、色散能（ = -186.9 kJ mol）和排斥能（ = 94.9 kJ mol），总相互作用能 为 -162.4 kJ mol。
