Theoretical Calculations on the Conformational/Tautomeric Equilibria for Small Molecules in Solution

This review intends to survey theoretical calculations for conformational and/or tautomeric equilibria of small organic molecules in solution. The phase “solution” should be emphasized, since many theoretical studies have considered gas-phase processes, whereas much less investigations have been performed for exploring equilibria in solution. Experimental studies available on this field are of paramount importance because they provide a basis for comparison with theoretical results, providing credit to the applied method(s) or calling attention for a need to develop improved methodology.