化学
自然键轨道
二苯甲酮
氢键
催化作用
甲醇
分子轨道
元素分析
分子间力
单晶
丙二腈
结晶学
计算化学
物理化学
无机化学
光化学
有机化学
密度泛函理论
分子
作者
Mingbiao Luo,Ben Huang,Zhijie Xu,Shou-nian Liu,Zhaoqi Zhu,Jingcheng Zhang,Xianggao Meng
标识
DOI:10.1016/j.molstruc.2020.129748
摘要
Two dicyanopyridine derivatived compounds (I) (C14H10N4) and (II) (C15H16N4) were synthesized with high yields from each reaction of benzylidene malononitrile with dichloride zinc directly in methanol or ethanol solvent . Both the compounds were characterized by NMR, IR, ESI, elemental analysis and single-crystal X-ray diffraction techniques. Investigation of intermolecular interaction via Hirshfeld surface analysis indicates that these close contacts are mainly ascribed to NH···N hydrogen bonding. Frontier molecular orbital and natural bond orbital (NBO) analysis shows that compound (I) and (II) possess a relatively higher kinetic stability. As a general type of catalyst, the reactive activity in the reaction of benzophenone-imine cyanosilylation was carried out to give a better performance with high yields of 80.0% and 86.0% for (I) and (II) respectively.
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