Proton Transfer in the Complex H3N···HCl Catalyzed byEncapsulation into a C60 Cage
writer：Fang Ma,[a] Zhi-Ru Li,*[a] Hong-Liang Xu, Zong-Jun Li, Di Wu, Ze-Sheng Li,* andFeng Long Gu
keywords：Proton Transfer
source：期刊
Issue time：2009年
We report proton transfer in the complex H3N···HCl to form the
ion pair NH4
+Cl, which is favored inside the C60 cage according
to quantum chemical calculations. The results show that
the NH4
+Cl@C60 is stable with an interaction energy of
2.78 kcalmol1. Compared with the complex H3N···HCl without
proton transfer, it is found that the C60 cage plays the role
of a catalyst for proton transfer. In NH4
+Cl@C60 a negative
charge area in the C60 cage is near the cation NH4
+ whereas a
positive charge area is near the anion Cl.