2-氨基-4-（2-氯苯基）-7-羟基-4-苯并[1,2-]吡喃-3-腈的晶体结构、密度泛函理论及 Hirshfeld 表面分析
Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chloro-phen-yl)-7-hy-droxy-4-benzo[1,2-]pyran-3-carbo-nitrile.
作者信息
Beemarao M, Silambarasan S, Nasser A Jamal Abdul, Purushothaman M, Ravichandran K
机构信息
Department of Physics, Kandaswami Kandar's College, Velur, Namakkal 638 182, India.
Department of Chemistry, Jamal Mohamed College, Tiruchirappalli 620 020, India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2019 Oct 22;75(Pt 11):1638-1642. doi: 10.1107/S2056989019013537. eCollection 2019 Nov 1.
The benzo-pyran ring of the title com-pound, CHClNO, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chloro-phenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N-H⋯O, O-H⋯N, C-H⋯O and C-H⋯Cl hydrogen bonds form inter- and intra-molecular inter-actions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO-LUMO energy levels. The mol-ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions in the mol-ecule.
标题化合物CHClNO的苯并吡喃环是平面的[最大偏差 = 0.079 (2) Å]，并且几乎垂直于氯苯环[二面角 = 86.85 (6)°]。在晶体中，N-H⋯O、O-H⋯N、C-H⋯O和C-H⋯Cl氢键形成分子间和分子内相互作用。采用DFT/B3LYP/6-311G(d,p)方法确定最高占据分子轨道-最低未占据分子轨道能级。通过 Hirshfeld 表面分析研究了分子静电势表面，并使用二维指纹图谱分析了分子中的分子间相互作用。
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