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Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F04%3A00100786" target="_blank" >RIV/61388963:_____/04:00100786 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule

  • Original language description

    The geometrical parameters of 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes were calculated at the B3LYP/6-311+G(d,p) level and used to test the classical Walsh rule. Substituent increases the proportion of C-atom p-electrons inthe bond but the sequence of substituents does not correspond to their electronegativities

  • Czech name

    Geometrické parametry u terciárního alifatického uhlíkového atomu: výpočetní a experimentální test Walshova pravidla

  • Czech description

    Geometrické parametry 2-substituovaných 2-methylpropanů a 1-substituovaných bicyklo[2.2.2]oktanů byly vypočteny na úrovni B3LYP/6-311+G(d,p) a použity k testování klasického Walshova pravidla. Substituenty zvyšují podíl pi-elektronů ve vazbě C-atom, alepořadí substituentů neodpovídá jejich elektronegativitám

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/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2004

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Acta Crystallographica

  • ISSN

    0108-7681

  • e-ISSN

  • Volume of the periodical

    860

  • Issue of the periodical within the volume

    -

  • Country of publishing house

    DK - DENMARK

  • Number of pages

    5

  • Pages from-to

    103-107

  • UT code for WoS article

  • EID of the result in the Scopus database