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An atoms-in-molecules study on selected tautomeric triads
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An atoms-in-molecules study on selected tautomeric triads
Bibliographic description
| title: | An atoms-in-molecules study on selected tautomeric triads |
| author: | Zborowski Krzysztof 
|
| Journal title: | Chemical Physics Letters |
| volume: | 545 |
| issue: | 8 |
| date of publication: | 2012 |
| pages: | 144-147 |
| ISSN: |
0009-2614 |
| eISSN: |
1873-4448 |
| DOI: | |
| language: | English |
| Journal language: | English |
| abstract in english: | A new method of investigating tautomeric equilibria is described. The method is based on the partition of the total molecular electronic energies among atoms, according to the quantum theory of the atoms in molecules. We employ our methodology to study several model tautomeric systems, so called tautomeric triads. The differences in the atomic energies between tautomers are exhaustively discussed and general trends in relative stabilities of C, S, N and O atoms calculated in different molecular environments are presented. |
| affiliation: | Wydział Chemii : Zakład Fizyki Chemicznej |
| type: | journal article |
| subtype: | academic paper |
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