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An atoms-in-molecules study on selected tautomeric triads
Journal
Chemical Physics Letters
Author
Zborowski Krzysztof
Volume
545
Number
8
Pages
144-147
ISSN
0009-2614
eISSN
1873-4448
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
Scopus© citations
8
dc.abstract.en | 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. | pl |
dc.affiliation | Wydział Chemii : Zakład Fizyki Chemicznej | pl |
dc.contributor.author | Zborowski, Krzysztof - 101661 | pl |
dc.date.accessioned | 2015-03-02T10:17:04Z | |
dc.date.available | 2015-03-02T10:17:04Z | |
dc.date.issued | 2012 | pl |
dc.description.number | 8 | pl |
dc.description.physical | 144-147 | pl |
dc.description.volume | 545 | pl |
dc.identifier.doi | 10.1016/j.cplett.2012.07.036 | pl |
dc.identifier.eissn | 1873-4448 | pl |
dc.identifier.issn | 0009-2614 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/3426 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | Bez licencji otwartego dostępu | |
dc.rights.uri | * | |
dc.subtype | Article | pl |
dc.title | An atoms-in-molecules study on selected tautomeric triads | pl |
dc.title.journal | Chemical Physics Letters | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |
dc.abstract.enpl
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. dc.affiliationpl
Wydział Chemii : Zakład Fizyki Chemicznej dc.contributor.authorpl
Zborowski, Krzysztof - 101661 dc.date.accessioned
2015-03-02T10:17:04Z dc.date.available
2015-03-02T10:17:04Z dc.date.issuedpl
2012 dc.description.numberpl
8 dc.description.physicalpl
144-147 dc.description.volumepl
545 dc.identifier.doipl
10.1016/j.cplett.2012.07.036 dc.identifier.eissnpl
1873-4448 dc.identifier.issnpl
0009-2614 dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/3426 dc.languagepl
eng dc.language.containerpl
eng dc.rights*
Dodaję tylko opis bibliograficzny dc.rights.licence
Bez licencji otwartego dostępu dc.rights.uri*
dc.subtypepl
Article dc.titlepl
An atoms-in-molecules study on selected tautomeric triads dc.title.journalpl
Chemical Physics Letters dc.typepl
JournalArticle dspace.entity.type
Publication Affiliations
No affiliation
Zborowski, Krzysztof
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