The Relationship Between the Heats of Formation and the Molecular Electrostatic Potentials of Polyazaarenes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F13%3APU103032" target="_blank" >RIV/00216305:26310/13:PU103032 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.wydawnictwa.ipo.waw.pl/cejem/vol-10-1-2013/index.html" target="_blank" >http://www.wydawnictwa.ipo.waw.pl/cejem/vol-10-1-2013/index.html</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

The Relationship Between the Heats of Formation and the Molecular Electrostatic Potentials of Polyazaarenes

Popis výsledku v původním jazyce

In order to characterize the explosive properties of high-nitrogen, energetic compounds, the heats of formation, either in the gas or the solid state, are often used as preliminary data. Their relationship to the number of nitrogen atoms involved is usually known, so exploring it cannot furnish any new information. However, the very promising, quantitative structure property relationship (QSPR) approach utilizes the molecular surface electrostatic potential V(r). We have therefore performed calculationsfor 12 azines and 10 azoles by the DFT B3PW91/cc-pVTZ method, and constructed their gas phase heats of formation df H(298,g) by means of the isodesmic reaction approach. The acquired gas phase heats of formation df H(298,g) were correlated with the molecular surface electrostatic potentials VS,max, VS,min, and VS(ring), which were calculated by the B3LYP/6-31G(d,p)//B3PW91/cc-pVTZ method. It is shown that the VS(ring) electrostatic potential describes very precisely the structures of hi

Název v anglickém jazyce

The Relationship Between the Heats of Formation and the Molecular Electrostatic Potentials of Polyazaarenes

Popis výsledku anglicky

In order to characterize the explosive properties of high-nitrogen, energetic compounds, the heats of formation, either in the gas or the solid state, are often used as preliminary data. Their relationship to the number of nitrogen atoms involved is usually known, so exploring it cannot furnish any new information. However, the very promising, quantitative structure property relationship (QSPR) approach utilizes the molecular surface electrostatic potential V(r). We have therefore performed calculationsfor 12 azines and 10 azoles by the DFT B3PW91/cc-pVTZ method, and constructed their gas phase heats of formation df H(298,g) by means of the isodesmic reaction approach. The acquired gas phase heats of formation df H(298,g) were correlated with the molecular surface electrostatic potentials VS,max, VS,min, and VS(ring), which were calculated by the B3LYP/6-31G(d,p)//B3PW91/cc-pVTZ method. It is shown that the VS(ring) electrostatic potential describes very precisely the structures of hi

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

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

2013

Kód důvěrnosti údajů

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

Název periodika

Central European Journal of Energetic Materials

ISSN

1733-7178

e-ISSN

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Svazek periodika

10

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

PL - Polská republika

Počet stran výsledku

9

Strana od-do

103-112

Kód UT WoS článku

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EID výsledku v databázi Scopus

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