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
| Parent link: | Journal of Molecular Structure: Theochem: Scientific Journal Vol. 912, iss. 1-3.— 2009.— [P. 67-72] |
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| Andre forfattere: | , , , |
| Summary: | 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 |
| Sprog: | engelsk |
| Udgivet: |
2009
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| Fag: | |
| Online adgang: | http://dx.doi.org/10.1016/j.theochem.2009.03.001 |
| Format: | MixedMaterials Electronisk Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=636588 |