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Ab initio study of hydrogen bonding in the phenol–water system

✍ Scribed by David Feller; Martin W. Feyereisen

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
824 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

Three hydrogen-bonded minima on the phenol-water, C6H50H-H20, potential energy surface were located with 3-21G and 6-31G** basis sets at both Hartree-Fock and MP2 levels of theory. MP2 binding energies were computed using large "correlation consistent" basis sets that included extra diffuse functions on all atoms. An estimate of the effect of expanding the basis set to the triple-zeta level (multiple f functions on carbon and oxygen and multiple d functions on hydrogen) was derived from calculations on a related prototype system. The best estimates of the electronic binding energies for the three minima are -7.8, -5.0, and -2.0 kcalimol. The consequences of uncertainties in the geometries and limitations in the level of correlation recovery are analyzed. It is suggested that our best estimates will likely underestimate the complete basis set, full C1 values by 0.1-0.3 kcal/mol. Vibrational normal modes were determined for all three minima, including an MP2/6-31G** analysis for the most strongly bound complex. Computational strategies for larger phenol-water complexes are discussed.

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