Synthesis, crystal structure, and DFT study
of N-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxin-2-yl)phenyl)-
3-methylbutanamide
- Received: May, 11, 2021
- Revised: July, 21, 2021
- Accepted for publication: August, 5, 2021
- DOI 10.26902/JSC_id85830
- Views: 547
1 School of Pharmaceutical Sciences, Guizhou University, Guiyang, P. R. China
2 Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang, P. R. China
3 Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, Guizhou Medical University, Guiyang, China
N-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-methyl-butanamide is an important boric acid derivative. In this article, the title compound is obtained by a two-step substitution reaction. The structure of the title compound is verified by FTIR, 1H and 13C NMR, and MS.
Simultaneously, the single crystal structure of the title compound is gauged by
X-ray diffraction and subjected to crystallographic and conformational
analyses. Density functional theory (DFT) is applied to further calculate the
molecular structure and compare it with X-ray values. The result of the
conformational analysis shows that the molecular structure optimized by DFT is
identical with the single crystal structure determined by single crystal X-ray
diffraction. In addition, DFT is used to further study the molecular
electrostatic potential and frontier molecular orbitals of the title compound,
revealing the molecular structure characteristics, conformation, and some
special physical and chemical properties of the title compound.
Keywords: 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl, X-ray diffraction, DFT
Дополнительные материалы
|
Импакт-фактор 2024 1.4 |
||||
|
Срок опубликования 4 мес |
||||
|
XII Национальная кристаллохимическая конференция Апатиты, 4–12 июля 2026 г. |
|
100-лет со дня рождения
Началась публикация |
Уважаемые авторы и подписчики “Журнала структурной химии”,
в свободном доступе
архив ЖСХ до 2022 года ("Номера").
Спецвыпуски
Самое интересное
Статьи, к которым чаще всего обращаются посетители
Рубрики