Electronic structure and properties of 5-[4-(N,N-dimethylamino)phenylmethylen]-2-thioxodihydropyrimidine-4,6-(1H,5H)-dione
Titova E. S., Rakhimov A. I., Ozerov A. A., Babkin V. A., Andreev D. S., Ignatov A. V., Dmitriev V. Y., Fomichev V. T., Belousova V. S., Zaikov G. E.
Oxidation Communications
Vol.41, Issue2, P. 250-259
Опубликовано: 2018
Тип ресурса: Статья
Аннотация:
The reaction of condensation of thiobarbituric acid (I) with 4-(N,N-dimethylamino) benzaldehyde(II) in ethanol in the presence of triethylamine (Et3N) was studied. The electronic structure of the reaction product of 5-[4-(N,N-dimethylamino) phenylmethylen]-2-thioxodihydropyrimidine-4,6-(1H,5H)-dione (III) was studied by the classical quantum chemical method ab initio HF/6-311G∗∗ in neutral, acidic and alkaline medium.The influence of the N,N-dimethylamino-group in benzaldehyde on its condensation with the methylene group of (I) was found. The influence of pH on the electronic structure of the condensation product (III) was studied. © 2018 Scibulcom Ltd. All rights reserved.
Ключевые слова:
5-[4-(N,N-dimethylamino)phenylmethylen]-2-thioxodihydropyrimidine-4,6-(1H,5H)-dione; Method ab initio HF/6-311G∗∗; Properties; Quantum chemical calculation; Thiobarbituric acid
Язык текста: Английский
ISSN: 0209-4541
Titova E. S.
Rakhimov A. I.
Ozerov A. A.
Babkin V. A.
Andreev D. S.
Ignatov A. V.
Dmitriev V. Y. V.Yu.
Fomichev V. T.
Belousova V. S. Vera Sergeevna 1977-
Zaikov G. E.
Титова Е. С.
Рахимов А. И.
Озеров А. А.
Бабкин В. А.
Андреев Д. С.
Игнатов А. В.
Дмитриев В. Y. В.Ю.
Фомичев В. Т.
Белоусова В. С. Вера Сергеевна 1977-
Заиков Г. Е.
Electronic structure and properties of 5-[4-(N,N-dimethylamino)phenylmethylen]-2-thioxodihydropyrimidine-4,6-(1H,5H)-dione
Текст визуальный непосредственный
Oxidation Communications
Scientific Bulgarian Communication
Vol.41, Issue2 P. 250-259
2018
Статья
5-[4-(N,N-dimethylamino)phenylmethylen]-2-thioxodihydropyrimidine-4,6-(1H,5H)-dione Method ab initio HF/6-311G∗∗ Properties Quantum chemical calculation Thiobarbituric acid
The reaction of condensation of thiobarbituric acid (I) with 4-(N,N-dimethylamino) benzaldehyde(II) in ethanol in the presence of triethylamine (Et3N) was studied. The electronic structure of the reaction product of 5-[4-(N,N-dimethylamino) phenylmethylen]-2-thioxodihydropyrimidine-4,6-(1H,5H)-dione (III) was studied by the classical quantum chemical method ab initio HF/6-311G∗∗ in neutral, acidic and alkaline medium.The influence of the N,N-dimethylamino-group in benzaldehyde on its condensation with the methylene group of (I) was found. The influence of pH on the electronic structure of the condensation product (III) was studied. © 2018 Scibulcom Ltd. All rights reserved.