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A molecular mechanic study of some factors causing high density of nitro compounds

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F10%3A10081982" target="_blank" >RIV/00216208:11320/10:10081982 - isvavai.cz</a>

  • Alternative codes found

    RIV/00216275:25310/10:39882641

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    A molecular mechanic study of some factors causing high density of nitro compounds

  • Original language description

    A set of explosives with nitro groups was selected for molecular mechanics calculations of charge density distribution particularly focused on the oxygen atom sof nitro groups. Calculations were done on the basic of accessible X-ray data without structure ganges except cases, where hydrogen atoms were not included. Interatomic O...O distance sof nitro groups in neighboring molecules were markedly smaller then the van der Waals radii for these oxygen atoms. These atoms have a lower partial charge and therefore lower repulsion forces and higher dispersion forces. The mutual repulsion and dispersion interactions were calculated for nitro groups in Compass force field. Moreover, the presence and power of hydrogen bonds , both connecting atoms in the individual molecules and connecting molecules in the crystals, results in a density increase of the substance. Obviously, both these factors probably contribute to the unusually high density values of poly-nitro compounds.

  • Czech name

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    JY - Firearms, ammunition, explosives, combat vehicles

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2010

  • Confidentiality

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

Data specific for result type

  • Article name in the collection

    New Trends in Research of Energetic Materials

  • ISBN

    978-80-7395-249-5

  • ISSN

  • e-ISSN

  • Number of pages

    5

  • Pages from-to

  • Publisher name

    University of Pardubice

  • Place of publication

    Pardubice

  • Event location

    University of Pardubice

  • Event date

    Apr 21, 2010

  • Type of event by nationality

    WRD - Celosvětová akce

  • UT code for WoS article