Dimerization of Formamide in Gas Phase and Solution. An Ab Initio MC−MST Study

Dimerization of formamide in the gas phase has been studied by a combination of high level quantum mechanical calculations (ab initio and density functional calculations) and Monte Carlo simulations. The influence of the solvent on the dimerization has been introduced by means of self-consistent reaction field calculations (using the Miertus−Scrocco−Tomasi formalism), as well as by the newly developed Monte Carlo−MST methodology. A complete description of the configurational map of the formamide dimer in aqueous and chloroform solution is provided. The large effect of solvation in the dimerization is clearly shown.