A quantum-chemical study of phenol self-association of open and cyclic dimers and trimers

Abstract

Itermolecular hydrogen bond in the open/linear and cyclic/closed dimers and trimers of phenol has been studied by means of the quantum-chemical PCILO method. Our calculations have shown that the open /linear associate is more stable in the case of the dimers. On the contrary, the cyclic/closed associate is more stable in the case of the trimers. Positive cooperativity has been observed by formation of both the open/linear and cyclic/closed trimers