Вид документа : Статья из журнала Шифр издания : 54/T 44 Автор(ы) : Bartashevich E. V., Potemkin V. A., Beresnev D. G., Rusinov G. L., Chupakhin O. N. Заглавие : Theoretical Study of the Formation of Benzofurotriazines by Reaction of 3-Substituted 1,2,4-Triazines and Fused Azolo[1,2,4]triazines with Resorcinol [Electronic resource] Место публикации : Russian Journal of General Chemistry. - 2003. - Vol. 73, № 5. - С. 816-820 Систем. требования: http://www.springerlink.com/content/q749528l7m8w178l/fulltext.pdf Примечания : 17.10.2011 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Аннотация: 3-Methylthio- and 3-amino-1,2,4-triazines react with resorcinol to give benzofurotetrahydrotriazine derivatives, while reactions of [1,2,4]triazolo[4,3-b]- and tetrazolo[1,5-b][1,2,4]triazines with resorcinol stop at the stage of resorcinol addition. According to the results of quantum-chemical calculations, the possibility for further cyclization of the resorcinol addition products is determined by the following factors: tautomeric and conformational states of the compounds, which ensure spatial proximity of the hydroxy group to the cyclization center (C6); charges on the C6 atom of the triazine ring and oxygen atom of the resorcinol fragment in the conformation most favorable for cyclization; and energies of the highest occupied and lowest unoccupied molecular orbitals of the resorcinol addition products. Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Bartashevich, E. V.; Potemkin, V. A.; Beresnev, D. G.; Rusinov, G. L.; Chupakhin, O. N.