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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216275:25310/10:39882641

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

JY - Střelné zbraně, munice, výbušniny, bojová vozidla

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název statě ve sborníku

New Trends in Research of Energetic Materials

ISBN

978-80-7395-249-5

ISSN

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e-ISSN

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Počet stran výsledku

5

Strana od-do

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Název nakladatele

University of Pardubice

Místo vydání

Pardubice

Místo konání akce

University of Pardubice

Datum konání akce

21. 4. 2010

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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