The structure and intermolecular interactions of a creatinine designed–receptor complex, studied by ab initio methods

Abstract

Structural and energetic features of the intermolecular interactions of a creatinine designed–receptor complex are investigated using ab initio electronic structure methods. Both the host and receptor can adopt different tautomeric forms and it is found that in the complex both molecules are considerably different from their gas-phase structures. A polar environment has an important role in determining the binding energy of the complex and may lead to proton transfer in the complex.