| EPSRC Reference: |
GR/N04423/01 |
| Title: |
THE FULL TOPOLOGY OF THE LAPLACIAN OF THE ELECTRON DENSITY |
| Principal Investigator: |
Popelier, Professor P |
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| Department: |
Chemistry |
| Organisation: |
UMIST |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 June 2000 |
Ends: |
31 May 2002 |
Value (£): |
86,549
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The study of the Laplacian of the electron density is part of the theory of Atoms in Molecules which interprets modern ab initio wave functions towards chemical concepts. The Laplacian is very rich in information content : it provides the physical basis for the well-known VSEPR model, it expresses a balance between kinetic and potential energy density, it quantifies the Lewis Acid-Base theory, predicts the structure of hydrogen-bonded complexes and predicts preferred sites of protonation for second-row elements.In spite of the importance of the Laplacian its topology is only partially known. A knowledge of the full topology of the Laplacian, atthe same depth as for the electron density, will help the further development of VSEPR in a rigorous and quantitative way. It will clarify intriguing questions and current technical issues. The size of lone pairs will be known accurately leading to a reinterpretation of trends and rules in the packing of ligands around a central atom.The new algorithm will generate unambiguous atomic graphs for atoms in most organic functional groups. The resulting library will be invaluable to the fine-chemicals industry which will be able to access compact and reliable information of the immediate chemical environment of atoms.Keywords describing areas of proposal. -Chemistry, Inorganic, Computing, Atom and Molecular, Physics
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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