Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method; Journal of Molecular Structure: Theochem; Vol. 912, iss. 1-3

Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method

Dettagli Bibliografici
Parent link:Journal of Molecular Structure: Theochem: Scientific Journal
Vol. 912, iss. 1-3.— 2009.— [P. 67-72]
Altri autori: Poleshchuk O. Kh. Oleg Khemovich, Yureva A. G., Filimonov V. D. Viktor Dmitrievich, Frenking G.
Riassunto:Title screen
We have analyzed by means of DFT calculations in conjunction with all-electron DGDZVP basis sets the thermodynamics of alkane free-radical iodination. The thermodynamic analysis of the radical iodination of some saturated hydrocarbons by t-butyl hypoiodite in the gas phase and solution with the use of the B3LYP/DGDZVP was carried out. The DFT calculations make predictions about the thermodynamic probability of the radical iodination of the saturated hydrocarbons when they interact with t-BuOI. The activation energy and the rate constants for reaction of hydrogen abstraction by the t-butoxyl radical prove a possibility of the iodination reaction by t-butyl hypoiodite. The probability of participation of polyvalent iodine in the process of iodination is discussed
Режим доступа: по договору с организацией-держателем ресурса
Lingua:inglese
Pubblicazione: 2009
Soggetti:
электронный ресурс
труды учёных ТПУ
иодирование
алканы
iodination
alkanes
Accesso online:http://dx.doi.org/10.1016/j.theochem.2009.03.001
Natura: Elettronico Capitolo di libro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=636588

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