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A study of the electronic structure and properties of the propargyl radical

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dc.contributor.author Turovtsev V.
dc.contributor.author Chernova E.
dc.contributor.author Sitnikov V.
dc.contributor.author Emel’yanenko V.
dc.contributor.author Orlov Y.
dc.date.accessioned 2018-09-19T20:16:47Z
dc.date.available 2018-09-19T20:16:47Z
dc.date.issued 2016
dc.identifier.issn 0022-4766
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/142784
dc.description.abstract © 2016, Pleiades Publishing, Ltd.By means of B3LYP/6-311++G(3df,3pd) the electron density distribution in the propargyl radical CH2CCH is obtained. Within the Quantum Theory of Atoms in Molecules the phenomenon of conjugation and the spin density distribution of the unpaired electron in CH2CCH are studied at the qualitative level. Characteristics of the electronic structure of CH2CCH and its parent molecules CH3–C≡CH and CH2=C=CH2 are compared. With the use of the rigid rotator-anharmonic oscillator model the thermodynamic properties of the propargyl radical and enthalpies of bond cleavage in propyne and allene are calculated in the temperature range 298-1500 K. The relationship between the electronic and thermodynamic properties of CH2CCH is considered and its conjugation energy is calculated.
dc.relation.ispartofseries Journal of Structural Chemistry
dc.subject conjugation
dc.subject electron density
dc.subject enthalpy of bond cleavage
dc.subject enthalpy of formation
dc.subject propargyl
dc.subject quantum theory of atoms in molecules
dc.title A study of the electronic structure and properties of the propargyl radical
dc.type Article
dc.relation.ispartofseries-issue 3
dc.relation.ispartofseries-volume 57
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 423
dc.source.id SCOPUS00224766-2016-57-3-SID84978761803


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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