An atoms-in-molecules study on selected tautomeric triads

2012
journal article
article
8
dc.abstract.enA 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.affiliationWydział Chemii : Zakład Fizyki Chemicznejpl
dc.contributor.authorZborowski, Krzysztof - 101661 pl
dc.date.accessioned2015-03-02T10:17:04Z
dc.date.available2015-03-02T10:17:04Z
dc.date.issued2012pl
dc.description.number8pl
dc.description.physical144-147pl
dc.description.volume545pl
dc.identifier.doi10.1016/j.cplett.2012.07.036pl
dc.identifier.eissn1873-4448pl
dc.identifier.issn0009-2614pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/3426
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
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dc.subtypeArticlepl
dc.titleAn atoms-in-molecules study on selected tautomeric triadspl
dc.title.journalChemical Physics Letterspl
dc.typeJournalArticlepl
dspace.entity.typePublication
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
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