Hydrogen bonding in phenol, water, and phenol-water clusters.

  title={Hydrogen bonding in phenol, water, and phenol-water clusters.},
  author={Ramakrishnan Parthasarathi and Venkatesan Subramanian and Narayanasami Sathyamurthy},
  journal={The journal of physical chemistry. A},
  volume={109 5},
Structure, stability, and hydrogen-bonding interaction in phenol, water, and phenol-water clusters have been investigated using ab initio and density functional theoretical (DFT) methods and using various topological features of electron density. Calculated interaction energies at MP2/6-31G level for clusters with similar hydrogen-bonding pattern reveal that intermolecular interaction in phenol clusters is slightly stronger than in water clusters. However, fusion of phenol and water clusters… CONTINUE READING

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