E. Cabaleiro-Lago, M. A. Ríos
Nov 16, 2000
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Influential Citations
12
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Journal
Journal of Chemical Physics
Abstract
Clusters consisting of two and three dimethylamine molecules were studied by using the HF, DFT/B3LYP, and MP2 ab initio methods in conjunction with the 6-31+G* and aug-cc-pvdz/cc-pvdz basis sets. Three different minima were located for the dimer, two of which form a N–H⋯N hydrogen bond and present similar interaction energies. The most stable structure of the dimer possesses Cs symmetry and an interaction energy of −15.6 kJ/mol. The least stable minimum has an interaction energy of −7.9 kJ/mol and exhibits no N–H⋯N hydrogen bonds (the interaction is established via the methyl hydrogen atoms). In all the structures, electron correlation exhibits a significant contribution (more than 40% of the overall energy). Only cyclic structures were considered for the trimer, the most stable of which possesses an interaction energy of −43.9 kJ/mol. The dipole moments for the dimer differ by up to 30% from the vector addition of the molecular dipoles (in the trimer minima, this difference amounts to 40%); also, N–H dis...