Beyond the σ-hole and π-hole: The origin of the very large electrophilic regions of fullerenes and carbon nanotubes

作者：Zhang, Yu; Wang, Donglai; Wang, Weizhou^*

来源：Computational and Theoretical Chemistry, 2018, 1128: 56-59.

DOI：10.1016/j.comptc.2018.02.011

• Fullerenes
• Carbon nanotubes
• Electrophilic regions
• Curvature
• Electron-withdrawing cavity

Many fullerenes and carbon nanotubes have the very large electrophilic regions on their molecular surfaces. The existence of these large electrophilic regions is beyond the scope of the concept of the sigma-hole and pi-hole which were introduced to describe the formation of the noncovalent bonds. The inner cavities of many fullerenes and carbon nanotubes are the regions of positive electrostatic potential, and are electron-withdrawing in character. Our results clearly show that it is the electron-withdrawing cavity not the curvature of the fullerene or carbon nanotube that plays a dominant role for the formation of the large electrophilic regions on the molecular surface. The important role of the large electrophilic regions of fullerenes has been illustrated by using them to successfully explain some experimental observations in crystal engineering.

• 出版日期2018-3-15
• 单位洛阳师范学院; 鞍山师范学院