Density functional theory molecular orbital bonding analysis

The applications are so many that it is difficult to select a few. Limiting the attention to some basic issues, one may mention a recent study using density functional theory and molecular orbital G3(MP2) method to provide thermodynamic data for the analysis of the photochemistry of ketones on Ti02. The bond energies of a range of gem-diols, RR C(OH)2, have been used as models for the binding to the titania surface (see Scheme 24). ... [Pg.34]

Therefore, the analysis of the electron density distribution of the molecular aggregates held together through non-covalent interaction can provide valuable information on both their properties and how these change with respect to the isolated building blocks. This analysis can be carried out by means of different techniques, the most popular of which are the Quantum Theory of Atoms in Molecules (QTAIM) theory [76, 77], the Electron Localization Function (ELF) [78-80] and the Natural Bond Orbital (NBO) method [81]. [Pg.463]

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