Приказ основних података о документу

dc.creatorVeljković, Ivana S.
dc.creatorRadovanović, Jelena
dc.creatorVeljković, Dušan Ž.
dc.date.accessioned2021-12-08T14:23:46Z
dc.date.available2021-12-08T14:23:46Z
dc.date.issued2021
dc.identifier.issn2046-2069
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/4803
dc.description.abstractPositive values of electrostatic potentials above the central regions of the molecular surface are strongly related to the high sensitivities of highly energetic molecules. The influence of aromatic system size on the positive values of electrostatic potentials and bond dissociation energies of C–NO2 bonds was studied by Density Functional Theory (DFT) calculations on a series of polycyclic nitroaromatic molecules. Calculations performed at PBE/6-311G** level showed that with the increase of the aromatic system size, values of positive electrostatic potential above the central areas of selected energetic molecules decrease from 32.78 kcal mol−1 (1,2,4,5-tetranitrobenzene) to 15.28 kcal mol−1 (2,3,9,10-tetranitropentacene) leading to the decrease in the sensitivities of these molecules towards detonation. Results of the analysis of electrostatic potential maps were in agreement with the trends in bond dissociation energies calculated for C–NO2 bonds of studied nitroaromatic molecules. Bond dissociation energies values indicate that the C–NO2 bond in the molecule of 1,2,4,5-tetranitrobenzene (56.72 kcal mol−1) is weaker compared to the nitroaromatic molecules with the additional condensed aromatic rings and with a similar arrangement of –NO2 groups (59.75 kcal mol−1 in the case of 2,3,9,10-tetranitropentacene). The influence of the mutual arrangement of –NO2 groups on the sensitivity of nitroaromatic molecules was also analyzed. Results obtained within this study could be of great importance for the development of new classes of highly energetic molecules with lower sensitivity towards detonation.sr
dc.language.isoensr
dc.publisherRoyal Society of Chemistrysr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.relationinfo:eu-repo/grantAgreement/ScienceFundRS/Promis/6066886/RS//sr
dc.relation.isreferencedbyhttps://cherry.chem.bg.ac.rs/handle/123456789/4804
dc.rightsopenAccesssr
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceRSC Advancessr
dc.subjectenergetic moleculessr
dc.subjectmolecular surfacesr
dc.subjectpolycyclic nitroaromatic moleculessr
dc.titleHow aromatic system size affects the sensitivities of highly energetic molecules?sr
dc.typearticlesr
dc.rights.licenseBYsr
dc.citation.issue11
dc.citation.spage31933
dc.citation.epage31940
dc.identifier.wos000716058900001
dc.identifier.doi10.1039/d1ra06482g
dc.citation.rankM22~
dc.description.otherSupplementary material: [https://cherry.chem.bg.ac.rs/handle/123456789/4804]
dc.type.versionpublishedVersionsr
dc.identifier.scopus2-s2.0-85120084544
dc.identifier.fulltexthttp://cherry.chem.bg.ac.rs/bitstream/id/28654/How_aromatic_system_pub_2021.pdf


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Приказ основних података о документу