Ab initio studies of methanol, methanethiol and methylamine dimer

Quantum chemical calculations are used to provide structural, vibrational and energetical information on the dimers of the methanol, methylamine and methanethiol systems. These systems were studied employing the DFT(B3LYP) and MP2-methods together with the 6-31 + G** and 6-311 + G** basis sets. We found two distinct potential minima for methylamine (one of them is a transition structure) and methanethiol, and one for the methanol dimer. The properties of these dimers are compared with those of the dimers (H2O)(2), (NH3)(2) and (CH3SH)(2). The interactions in these dimers were analyzed using electron density properties at the bond critical point. (C) 2002 Elsevier Science B.V. All rights reserved.