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Ab initio study of hydrocarbon prismanes and their substituted derivatives

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dc.contributor.authorSalem, M. A.
dc.date.accessioned2024-11-18T15:44:29Z
dc.date.available2024-11-18T15:44:29Z
dc.date.issued2019
dc.description.abstract© 2018 Density functional calculations of hydrocarbon prismanes C2nH2n (where n = 3–10) and their substituted derivatives are carried out to analyze their structures, binding energies and electronic properties. Five substituting radicals (F, Cl, CH3, OH, NO2) are considered. The results indicate the different behavior of the prismanes by substitutions of hydrogen atoms with different radicals. Effective repulsion of substituting radicals on the pentaprismane cage is detected. The dependences of binding energies on number of substituted radicals demonstrate increasing or decreasing trends for different radicals. HOMO-LUMO gaps are slightly changed by substituting doping. All substituting reactions are found to be endothermal. Fluorination is more energetically feasible than other considered reactions.
dc.format.extentС. 25-29
dc.identifier.citationSalem, M. A. Ab initio study of hydrocarbon prismanes and their substituted derivatives / Salem, M. A. // Chemical Physics. - 2019. - 518. - P. 25-29. - 10.1016/j.chemphys.2018.11.008
dc.identifier.doi10.1016/j.chemphys.2018.11.008
dc.identifier.urihttps://www.doi.org/10.1016/j.chemphys.2018.11.008
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85056671321&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000454247000004
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/16362
dc.relation.ispartofChemical Physics
dc.titleAb initio study of hydrocarbon prismanes and their substituted derivatives
dc.typeArticle
dspace.entity.typePublication
oaire.citation.volume518
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relation.isOrgUnitOfPublication.latestForDiscoveryba0b4738-e6bd-4285-bda5-16ab2240dbd1
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