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A study of the electronic structure and properties of the propargyl radical
Authors
Chernova E.
Emel’yanenko V.
+3 more
Orlov Y.
Sitnikov V.
Turovtsev V.
Publication date
1 January 2016
Publisher
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
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Kazan Federal University Digital Repository
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oai:dspace.kpfu.ru:net/142784
Last time updated on 07/05/2019
Kazan Federal University Digital Repository
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:dspace.kpfu.ru:net/105086
Last time updated on 07/05/2019