Rajpurohit Anil Singh, Rajesh R, Muhamed R Raj, Jaccob M, Adaikala Baskar A Justin, Kannappan V
Department of Chemistry, Loyola College, Chennai 600 034, India.
Department of Physics, Sri Vijay Vidyalaya College of Arts and Science, Nallampalli, Dharmapuri, 636807, India.
Heliyon. 2019 Jul 29;5(7):e02155. doi: 10.1016/j.heliyon.2019.e02155. eCollection 2019 Jul.
Theoretical investigations have been performed on hydrogen (H-) bonded complexes of two aromatic amines with anisole to investigate the effect of the methyl substituent on N - H⋯O and N - -H⋯π interactions. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses were done to elucidate the nature of H- bonding. In 1:1 complexes, the total interaction energy of N-methylaniline complex is higher than that of aniline complex. The existence of bond critical point between N-H of amine and oxygen of anisole confirms weak hydrogen bonding. The energy decomposition analysis showed the role of CT in stabilizing complexes.
已对两种芳香胺与苯甲醚形成的氢键复合物进行了理论研究，以探究甲基取代基对N - H⋯O和N - -H⋯π相互作用的影响。进行了自然键轨道（NBO）和分子中的原子量子理论（QTAIM）分析，以阐明氢键的本质。在1:1复合物中，N-甲基苯胺复合物的总相互作用能高于苯胺复合物。胺的N-H与苯甲醚的氧之间存在键临界点，证实了弱氢键的存在。能量分解分析表明了电荷转移（CT）在稳定复合物中的作用。
