Relationship between heat of formation and molecular electrostatic potential of high-nitrogen azines

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F12%3APU99469" target="_blank" >RIV/00216305:26310/12:PU99469 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Relationship between heat of formation and molecular electrostatic potential of high-nitrogen azines

Popis výsledku v původním jazyce

To characterize explosive properties of high-nitrogen energetic compounds the heats of formation, either in the gas or solid state, are mostly used. Their relationship with the number of nitrogen atoms involved is common knowledge and can not add any newinformation. On the other hand the very promising QSPR approach utilizes the molecular surface electrostatic potential V(r). In this work we calculated by DFT B3W91/cc-pVTZ method 11 azines and 9 azoles, respectively, and constructed their gas phase heats of formation df H(298,g) by means of isodesmic reaction approach. Alternatively, we have compared previous values with data obtained from thermochemical G recipes. Acquired gas phase df H(298,g) were correlated with molecular surface electrostatic potentials VS,max , VS,min and VS,suma which were calculated by B3LYP/6-31G(d,p) method. It is shown that the VS(ring) electrostatic potentials describe most precisely the respective structures of high-nitrogen cumulated heteroaromatics and

Název v anglickém jazyce

Relationship between heat of formation and molecular electrostatic potential of high-nitrogen azines

Popis výsledku anglicky

To characterize explosive properties of high-nitrogen energetic compounds the heats of formation, either in the gas or solid state, are mostly used. Their relationship with the number of nitrogen atoms involved is common knowledge and can not add any newinformation. On the other hand the very promising QSPR approach utilizes the molecular surface electrostatic potential V(r). In this work we calculated by DFT B3W91/cc-pVTZ method 11 azines and 9 azoles, respectively, and constructed their gas phase heats of formation df H(298,g) by means of isodesmic reaction approach. Alternatively, we have compared previous values with data obtained from thermochemical G recipes. Acquired gas phase df H(298,g) were correlated with molecular surface electrostatic potentials VS,max , VS,min and VS,suma which were calculated by B3LYP/6-31G(d,p) method. It is shown that the VS(ring) electrostatic potentials describe most precisely the respective structures of high-nitrogen cumulated heteroaromatics and

Druh

D - Stať ve sborníku

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název statě ve sborníku

Studentská odborná konference CHEMIE A SPOLEČNOST, Sborník abstraktů

ISBN

9788021444263

ISSN

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e-ISSN

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Počet stran výsledku

5

Strana od-do

28-32

Název nakladatele

Fakulta chemická

Místo vydání

Brno

Místo konání akce

Brno

Datum konání akce

16. 2. 2012

Typ akce podle státní příslušnosti

CST - Celostátní akce

Kód UT WoS článku

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