Publication:
Ab initio study of hydrocarbon prismanes and their substituted derivatives

Дата
2019
Авторы
Salem, M. A.
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Научные группы
Организационные подразделения
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Институт ядерной физики и технологий
Цель ИЯФиТ и стратегия развития - создание и развитие научно-образовательного центра мирового уровня в области ядерной физики и технологий, радиационного материаловедения, физики элементарных частиц, астрофизики и космофизики.
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Аннотация
© 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.
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Цитирование
Salem, 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
URI
https://www.doi.org/10.1016/j.chemphys.2018.11.008
 https://www.scopus.com/record/display.uri?eid=2-s2.0-85056671321&origin=resultslist
 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000454247000004
 https://openrepository.mephi.ru/handle/123456789/16362
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