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Mutagenic properties of 5-halogenuracils: Correlated quantum chemical ab initio study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F05%3A00020892" target="_blank" >RIV/61388963:_____/05:00020892 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Mutagenic properties of 5-halogenuracils: Correlated quantum chemical ab initio study

  • Original language description

    The relative stability of all possible 5-bromouracil tautomers was studied theoretically in a gas phase, in a microhydrated environment (with one water molecule), and in bulk water. Tautomer structures were determined by gradient optimization at the correlated ab initio quantum chemical level with an extended basis set of atomic orbitals.

  • Czech name

    Mutagenicita 5-halogensubstituovaných uracilů: Kvantově-chemická ab-initio korelovaná studie

  • Czech description

    Relativní stabilita tautomerů 5-bromouracilu byla studována teoreticky v různých prostředích - ve vakuu, v přítomnosti jedné molekuly vody a ve vodném roztoku. Vypočtené hodnoty relativních energií a volných energií ve všech prostředích jednoznačně upřednostňují výskyt kanonické keto formy, což nás opravňuje k odmítnutí dříve navrženého tautomerického modelu mutagenicity této sloučeniny.

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/GA203%2F05%2F0009" target="_blank" >GA203/05/0009: Structure and dynamics of DNA nitrogeneous bases, base pairs, oligonucleotides and their complexes with water, ions and drugs</a><br>

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2005

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Biochemistry

  • ISSN

    0006-2960

  • e-ISSN

  • Volume of the periodical

    44

  • Issue of the periodical within the volume

    5

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    7

  • Pages from-to

    1701-1707

  • UT code for WoS article

  • EID of the result in the Scopus database