Saraçoğlu Hanife, Doğan Onur Erman, Ağar Tuğgan, Dege Necmi, Iskenderov Turganbay S
Ondokuz Mayıs University, Educational Faculty, Department of Mathematic and Science Education, 55139, Samsun, Turkey.
Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Chemistry, 55139, Samsun, Turkey.
Acta Crystallogr E Crystallogr Commun. 2020 Jan 7;76(Pt 2):141-144. doi: 10.1107/S2056989019017353. eCollection 2020 Feb 1.
In the crystal structure of the title compound, CHClNO, the mol-ecules are linked through C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming chains parallel to the [010] direction. π-π inter-actions and intra-molecular hydrogen bonds are also observed. The mol-ecular geometry of the title compound in the ground state has been calculated using density functional theory at the B3LYP level with the 6-311++G(2,2) basis set. Additionally, frontier mol-ecular orbital and mol-ecular electrostatic potential map analyses were performed.
在标题化合物CHClNO的晶体结构中，分子通过C-H⋯O氢键和C-H⋯π相互作用相连，形成平行于[010]方向的链。还观察到π-π相互作用和分子内氢键。使用密度泛函理论在B3LYP水平并采用6-311++G(2,2)基组计算了基态下标题化合物的分子几何结构。此外，还进行了前沿分子轨道和分子静电势图分析。
