Phenol O-H Bond Dissociation Energy in Water Clusters

摘要

We are reporting ab initio and density functional theory (DFT) calculations for phenol O-H bond dissociation energy in the gas phase and in phenol-water clusters. We have tested a series of recently proposed functionals and verified that DFT systematically underestimates the O-H bond dissociation energy of phenol. However, O-H bond dissociation energies in water clusters are in reasonable agreement withexperimental data for phenol in solution. We have evaluted electronic difference densities in phenol-water , phenoxy-water ,and water, and we are suggesting that the representation of this quantity gives an interesting picture of the electronic density rearrangement induced by hydrogen bone interactions in phenol water clusters