Hydrogen Bonding in a sterically hindered alcohol

Quantum Cluster Equilibrium (QCE) theory is presented for liquid 2,2-dimethyl-3-ethyl-3-peritanol (DMEP). The cluster equilibria that dictate phase composition are determined by the rigorous techniques of quantum statistical thermodynamics in the canonical ensemble, based on the ab initio partition function. The validity of the resulting QCE cluster distribution is demonstrated by comparison with experimental temperature dependent NMR hydroxyl proton chemical shifts and OH-stretch vibrational frequencies. The results indicate that liquid DMEP is built upon monomers and dimers only. (C) 2002 Elsevier Science B.V. All rights reserved.