Theoretical analysis of reactions of electrophilic iodination and chlorination of benzene and polycyclic arenes in density functional theory approximation; Russian Journal of Organic Chemistry; Vol. 44, iss. 5
| Parent link: | Russian Journal of Organic Chemistry: Scientific Journal.— , 2001- Vol. 44, iss. 5.— 2008.— [P. 681-687] |
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| Andre forfattere: | , , , |
| Summary: | Title screen Quantum-chemical method DFT B3LYP/6-311G*was applied to stage by stage thermodynamic calculation of reactions of electrophilic iodination of benzene, naphthalene, phenanthrene, and anthracene with iodine and iodine monochloride, and comparison with chlorination reactions was performed. The main distinction of iodination process from chlorination was an enhanced reversibility owing to protodeiodination. The reversibility of iodination grows with the electron-donor properties of aromatic substrates. The calculations permit an assumption that the chlorination of anthracene and phenanthrene with iodine monochloride occurs most probably through stages of electrophilic iodination-dehydroiodination. Режим доступа: по договору с организацией-держателем ресурса |
| Sprog: | engelsk |
| Udgivet: |
2008
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| Fag: | |
| Online adgang: | http://dx.doi.org/10.1134/S1070428008050072 |
| Format: | MixedMaterials Electronisk Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=656660 |
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| 200 | 1 | |a Theoretical analysis of reactions of electrophilic iodination and chlorination of benzene and polycyclic arenes in density functional theory approximation |f V. D. Filimonov [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 30 tit.] | ||
| 330 | |a Quantum-chemical method DFT B3LYP/6-311G*was applied to stage by stage thermodynamic calculation of reactions of electrophilic iodination of benzene, naphthalene, phenanthrene, and anthracene with iodine and iodine monochloride, and comparison with chlorination reactions was performed. The main distinction of iodination process from chlorination was an enhanced reversibility owing to protodeiodination. The reversibility of iodination grows with the electron-donor properties of aromatic substrates. The calculations permit an assumption that the chlorination of anthracene and phenanthrene with iodine monochloride occurs most probably through stages of electrophilic iodination-dehydroiodination. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Russian Journal of Organic Chemistry |o Scientific Journal |d 2001- | ||
| 463 | |t Vol. 44, iss. 5 |v [P. 681-687] |d 2008 | ||
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| 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 Krasnokutskaya |b E. A . |c organic chemist |c Professor of Tomsk Polytechnic University, Doctor of chemical sciences |f 1966- |g Elena Aleksandrovna |3 (RuTPU)RU\TPU\pers\31829 |9 15924 | |
| 701 | 1 | |a Poleshchuk |b O. Kh. |c chemist |c Professor-consultant of Yurga technological Institute of Tomsk Polytechnic University, Doctor of chemical sciences |f 1947- |g Oleg Khemovich |3 (RuTPU)RU\TPU\pers\31825 |9 15920 | |
| 701 | 1 | |a Lesina |b Yu. A. |c organic chemist |c associate Professor of Tomsk Polytechnic University, candidate of chemical Sciences |f 1973- |g Yuliya Aleksandrovna |3 (RuTPU)RU\TPU\pers\35230 |9 18495 | |
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