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dc.creatorĐunović, Aleksandra B.
dc.creatorVeljković, Ivana S.
dc.creatorVeljković, Dušan
dc.date.accessioned2023-10-09T20:07:15Z
dc.date.available2023-10-09T20:07:15Z
dc.date.issued2022
dc.identifier.isbn978-86-7132-080-1
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/6700
dc.description.abstractIn this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue.sr
dc.language.isoensr
dc.publisherBelgrade : Serbian Chemical Societysr
dc.relationinfo:eu-repo/grantAgreement/ScienceFundRS/Promis/6066886/RS//sr
dc.rightsopenAccesssr
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.source8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbiasr
dc.subjecthigh energetic materials (HEMs)sr
dc.subjecthalogen substituentssr
dc.subjectnitroaromatic moleculessr
dc.subjectbond dissociation energysr
dc.titleInfluence of the presence of halogen substituents on high-energy properties of nitroaromatic moleculessr
dc.typeconferenceObjectsr
dc.rights.licenseBYsr
dc.citation.spage136
dc.citation.epage136
dc.identifier.rcubhttps://hdl.handle.net/21.15107/rcub_cer_6700
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/27045/bitstream_27045.pdf
dc.type.versionpublishedVersionsr


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