Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method
| Parent link: | Journal of Molecular Structure: Theochem: Scientific Journal Vol. 912, iss. 1-3.— 2009.— [P. 67-72] |
|---|---|
| Other Authors: | , , , |
| 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 |
| Language: | English |
| Published: |
2009
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| Subjects: | |
| Online Access: | http://dx.doi.org/10.1016/j.theochem.2009.03.001 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=636588 |
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| 200 | 1 | |a Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method |f O. Kh. Poleshchuk [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: p.72 (32 tit.)] | ||
| 330 | |a 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 | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Journal of Molecular Structure: Theochem |o Scientific Journal | ||
| 463 | |t Vol. 912, iss. 1-3 |v [P. 67-72] |d 2009 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a иодирование | |
| 610 | 1 | |a алканы | |
| 610 | 1 | |a iodination | |
| 610 | 1 | |a alkanes | |
| 701 | 1 | |a Poleshchuk |b O. Kh. |c chemist |c Professor-consultant of Yurga Institute of Technology, TPU Affiliate, Doctor of chemical sciences |f 1947- |g Oleg Khemovich |3 (RuTPU)RU\TPU\pers\31825 | |
| 701 | 1 | |a Yureva |b A. G. | |
| 701 | 1 | |a Filimonov |b V. D. |c Russian chemist |c Professor of the TPU |f 1945- |g Viktor Dmitrievich |3 (RuTPU)RU\TPU\pers\26423 |9 12127 | |
| 701 | 1 | |a Frenking |b G. | |
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