CINF 103 |
| In recent years Density Functional Theory (DFT) revolutionarized Quantum Chemistry and thereby increased its impact on other subdisciplines of Chemistry, varying from organic to inorganic and biological chemistry. In DFT, combining both computational efficiency and conceptual richness, the electron density function is considered as the fundamental carrier of information. It is therefore of ever increasing importance to study this function for atoms and molecules. In this contribution two types of studies on the electron density function of atoms and molecules are presented in which Information Theory plays an important role. In a first part it s shown that Information Theory can be used to extract chemically relevant information from atomic densities. It is shown how periodicity appears in a natural way in the information theory based analysis of numerical Hartree Fock densities for the elements H to Xe. In the second part the Hirshfeld partitioning of the electron density, known to show maximal conservation of the information content of isolated atoms upon molecule formation, is used to study the dissimilarity of enantiomers at global and local level quantifying the asymmetry of the chiral center in CHFClBr and simple amino acids and providing numerical evidence for Mezey's holographic density theorem. |
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Applications of Information Theory in Chemistry
1:55 PM-5:00 PM, Wednesday, 16 March 2005 Convention Center -- Room 33A, Oral
Division of Chemical Information |