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

Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Relationship between heat of formation and molecular electrostatic potential of high-nitrogen azines
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 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
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
Studentská odborná konference CHEMIE A SPOLEČNOST, Sborník abstraktů
ISBN
9788021444263
ISSN
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e-ISSN
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Number of pages
5
Pages from-to
28-32
Publisher name
Fakulta chemická
Place of publication
Brno
Event location
Brno
Event date
Feb 16, 2012
Type of event by nationality
CST - Celostátní akce
UT code for WoS article
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