Modeling of the Aniline with Nitrobenzene Reaction by PM6 Method; Procedia Chemistry; Vol. 10 : Chemistry and Chemical Engineering in XXI century
| Parent link: | Procedia Chemistry Vol. 10 : Chemistry and Chemical Engineering in XXI century.— 2014.— [P. 58-63] |
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| मुख्य लेखक: | |
| निगमित लेखक: | |
| अन्य लेखक: | , |
| सारांश: | Title screen Modeling of the aniline with nitrobenzene reaction was carried out by PM6 method with tetramethylammonium hydroxide. Calculated data prove that the stage of transfer of hydride ion from the p-[sigma]-complex to the acceptor, i.e. nitrobenzene or 4- nitrodiphenylamine determines the rate of aniline with nitrobenzene condensation. Herein, intermolecular transfer mechanism that has lower activation energy is the most likely one if compared with intramolecular mechanism. It is shown that tetramethylammonium cation can form ionic and ion-dipole complexes with the components of the reaction mixture and its field influences the distribution of electron density in the reactants and their reactivity. Режим доступа: по договору с организацией-держателем ресурса |
| भाषा: | अंग्रेज़ी |
| प्रकाशित: |
2014
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| विषय: | |
| ऑनलाइन पहुंच: | http://dx.doi.org/10.1016/j.proche.2014.10.012 http://earchive.tpu.ru/handle/11683/35471 |
| स्वरूप: | इलेक्ट्रोनिक पुस्तक अध्याय |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=639453 |
| सारांश: | Title screen Modeling of the aniline with nitrobenzene reaction was carried out by PM6 method with tetramethylammonium hydroxide. Calculated data prove that the stage of transfer of hydride ion from the p-[sigma]-complex to the acceptor, i.e. nitrobenzene or 4- nitrodiphenylamine determines the rate of aniline with nitrobenzene condensation. Herein, intermolecular transfer mechanism that has lower activation energy is the most likely one if compared with intramolecular mechanism. It is shown that tetramethylammonium cation can form ionic and ion-dipole complexes with the components of the reaction mixture and its field influences the distribution of electron density in the reactants and their reactivity. Режим доступа: по договору с организацией-держателем ресурса |
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| डिजिटल ऑब्जेक्ट पहचानकर्ता: | 10.1016/j.proche.2014.10.012 |