Abstract
The valence charge concentration shell, as determined by the Laplacian of the electron density, is used as a source of quantum topological graphs, called L-graphs. A considerable number of such graphs are extracted from the ab initio wave functions of 31 molecules calculated at the B3LYP/6-311+G(2d,p)//B3LYP/6-311+G(2d,p) level, covering common functional groups in organic chemistry. We show how L-graphs can be constructed from a largely transferable subgraph called atomic L-graph. We investigate the topological stability of the L-graphs as a function of the basis set. Reliable and consistent atomic L-graphs are only obtained with basis sets of triple-zeta quality or higher. The recurrence of invariant motifs or subgraphs in the L-graphs enables the isolation of 16 atomic L-graphs.
Original language | English |
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Pages (from-to) | 326-336 |
Number of pages | 10 |
Journal | International Journal of Quantum Chemistry |
Volume | 92 |
Issue number | 3 |
DOIs | |
Publication status | Published - 5 Apr 2003 |
Keywords
- Graphs-functional group
- Laplacian of the electron density
- Quantum chemical topological analysis