Ab initio study of multi dihydrogen bonds

Abstract

It would be interesting for chemists to study the possibility of association of different molecules having multi dihydrogen bonds (MDHB). In this research, this possibility was investigated using theoretical evidence. Three ab initio methods, RHF, B3LYP and MP2, have been applied in this study in which the basis set superposition error correction is also considered. These calculations show that they are rather stable molecules. The interaction of SiH 4 and NH 4 + can make six possible kind of MDHB, while the interaction of SiH 4 with H 3O + gives two and with FH 2 + yields only one kind of MDHB. We also found that BH 3 cannot make MDHB with NH 3, although it may form with NH 4 +.