Influence of nanosilica surface on thione-thiol tautomerism of grafted thiourea groups

• Published in: Поверхность
• Date: 2015
• Main Authors: Smirnova, O.V., Grebenyuk, A.G., Zub, Yu.L.
• Format: Article
• Language: English
• Published: Інститут хімії поверхні ім. О.О. Чуйка НАН України 2015
• Subjects: Теория химического строения и реакционной способности поверхности. Моделирование процессов на поверхности
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/148458
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Influence of nanosilica surface on thione-thiol tautomerism of grafted thiourea groups / O.V. Smirnova, A.G. Grebenyuk, Yu.L. Zub // Поверхность. — 2015. — Вип. 7 (22). — С. 62-69. — Бібліогр.: 22 назв. — англ.

The thione-thiol tautomerism has been investigated of thiourea groups grafted to silica surface in the presence of water molecules. The configuration of the transition state has been calculated by quantum chemical modeling of a N, N'-dimethylthiourea (DMTU) molecule in the forms of (CH₃)₂(NH₂)...