Quantum Chemical Calculations of Silica Hydroxyls as Acid Site

실리카 수산기의 산성에 관한 양자화학적 해석

  • Received : 1996.11.28
  • Accepted : 1997.03.14
  • Published : 1997.04.10

Abstract

The CNDO/2 calculations have been applied on cluster models for the representative hydroxyls on silica surface to get Wiberg bond orders, total energies, LUMO energies, dipole moments, and formal charge densities. The Br${\ddot{o}}$nsted acidities of suggested models for the hydroxyls were explained in terms of Wiberg bond orders. The calculated bond orders of cluster models have been changed remarkably according to the hydrogen bond. However the Lewis acidities of terminal hydroxyls on silica surface were not related to the structure of hydroxyls.

Keywords

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