Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54672 МЕДИЦИНСКАЯ БИОФИЗИКА И БИОФИЗИЧЕСКАЯ ХИМИЯ MEDICAL BIOPHYSICS AND BIOPHYSICAL CHEMISTRY МЕДИЦИНСКАЯ БИОФИЗИКА И БИОФИЗИЧЕСКАЯ ХИМИЯ IR spectra and structure of chromenopyridine carbonitrile systems ИК спектры и структура хроменопиридинкарбонитрильных систем Ивлиева (Перетокина) И В Ivlieva (Peretokina) I V Мещерякова А А Mecheryakova A A Бабков Л М Babkov L M lmbabkov@gmail.com Сорокин В В Sorokin V V Саратовский государственный университет им. Н.Г. Чернышевского ru Saratov State University ru Саратовский государственный университет им. Н.Г. Чернышевского ru Saratov State University ru Саратовский государственный университет им. Н.Г. Чернышевского ru Saratov State University ru Саратовский государственный университет им. Н.Г. Чернышевского ru Saratov State University ru 25 09 2021 25 09 2021 6 3 447 453 20 09 2021 20 09 2021 https://rusjbpc.ru/en/nauka/article/54672/view

Методом функционала плотности B3LYP/6-31G(d) построены структурно-динамические модели таутомеров соединения 5-амино-2,4-диимино-3-(пиридин-2-ил)-2,3,4,10b-тетрагидро-1H-хромено[3,4-c]пиридин-1-карбонитрила и 4-амино-2,5-диимино-3-(пиридин-2-ил)-2,3,5,10b-тетрагидро-1хромено[3,4-c]пиридин-1-карбонитрила. Минимизирована энергия, рассчитаны структуры, частоты нормальных колебаний в гармоническом приближении и распределение интенсивности в ИК спектре молекулы. Проведена интерпретация ИК смеси амино-имино таутомеров, измеренного в диапазоне 400-3700 см-1 при комнатной температуре.

IR spectrum of a mixture of amino-imino tautomers such as 5-amino-2,4-diimino-3-(pyridine-2-yl)-2,3,4,10 b-tetrahydro-1H-chromeno[3,4-c]pyridine-1-carbonitrile (I) and 4-amino-2,5-diimino-3-(pyridine-2-yl)-2,3,5,10 b-tetrahydro-1-chromeno[3,4-c]pyridine-1-carbonitrile (II) was interpreted. Density functional theory B3LYP/6-31G (d) method implemented in the GAUSSIAN 03 software package was used for modeling the structures and IR spectra of molecules. Geometrical structure of the tautomers were observed. The IR spectrum was interpreted.

 5-амино-2 4-диимино-3-(пиридин-2-ил)-2 3 4 10b-тетрагидро-1H-хромено[3 4-c]пиридин-1-карбонитрил 4-амино-2 5-диимино-3-(пиридин-2-ил)-2 3 5 10b-тетрагидро-1-хромено[3 4-c]пиридин-1-карбонитрил хроменопиридинкарбонитрильные системы геометрическая структура ИК спектр 5-amino-2 4-diimino-3-(pyridine-2-yl)-2 3 4 10b-tetrahydro-1H-chromeno[3 4-c]pyridine-1-carbonitrile 4-amino-2 5-diimino-3-(pyridine-2-yl)-2 3 5 10b-tetrahydro-1-chromeno[3 4-c]pyridine-1-carbonitrile chromedopyridine carbonitrile systems geometrical structure IR spectrum

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