On the Development of Solvent Effect Models: Method Development and Initial Applications
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Initial application of a solvent effect model is presented, in which both microscopic and macroscopic effects are included. Formamide in a water solvent is described, using a single water molecule to estimate microscopic interactions. A ‘supermolecule’ of water and formamide is then examined using ab initio quantum mechanical techniques, with a Hamiltonian that also contains terms representing the supermolecule interaction with the bulk solvent. Effect of the solvent on various potential curves is assessed, and the adequacy of the model is discussed. In addition, a procedure designed to improve efficiency of exploration of geometric degrees of freedom when treating microscopic interactions is described, based upon minimization of the torque exerted upon each of the molecules.
KeywordsSolvent Effect Permanent Dipole Moment Bulk Effect Macroscopic Effect Point Charge Model
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