High-nitrogen heteroaromatics: Relationship between heat of formation and molecular electrostatic potential

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F12%3APU99176" target="_blank" >RIV/00216305:26310/12:PU99176 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
High-nitrogen heteroaromatics: Relationship between heat of formation and molecular electrostatic potential
Original language description
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 B3PW91/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,summa 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 an
Czech name
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Czech description
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Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Proceedings of the 15 th Seminar on New Trends in Research of Energetic Materials
ISBN
9788073954802
ISSN
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e-ISSN
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Number of pages
6
Pages from-to
444-449
Publisher name
University of Pardubice
Place of publication
Pardubice
Event location
Pardubice
Event date
Apr 18, 2012
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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