Synthesis, X-ray structure analysis, and vibrational spectral studies of 1-(3-((6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy)phenyl)- 3-cyclopentylurea
| العنوان: | Synthesis, X-ray structure analysis, and vibrational spectral studies of 1-(3-((6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy)phenyl)- 3-cyclopentylurea |
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| المؤلفون: | R. -S. Luo, S. -N. Mao, C. -J. Liu, Z. -X. Zhou, Z. -Y. Huang |
| المصدر: | Журнал структурной химии. 63:26-29 |
| بيانات النشر: | NIIC SB RAS, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Inorganic Chemistry, Materials Chemistry, Physical and Theoretical Chemistry |
| الوصف: | A new pyrido[2,3-d]pyrimidine derivative 1-(3-((6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy)phenyl)-3-cyclopentylurea is designed and synthesized. The final structure is characterized by 1H, 13C, and 2D NMR, MS, FTIR. In addition, the crystal structure of the title compound is determined by X-ray diffraction. With the 6-311G(2d,p) basis set, the molecule is further explored using density functional theory (DFT) by the B3LYP method. The final results show that the DFT optimized structure of the title molecule is consistent with the crystal structure determined by X-ray diffraction. The Hirshfeld surface analysis and the 2D fingerprint plot are given to support the quantitative analysis of intermolecular interactions and contacts generated by supramolecular accumulation in crystals. The interactions of the title molecule are analyzed by the natural bond orbital analysis. Finally, the molecular electrostatic potential and frontier molecular orbitals are further investigated using DFT. |
| تدمد: | 2542-0976 0136-7463 |
| DOI: | 10.26902/jsc_id85837 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::519e61d4a284b246dfab8aeea17d4821 https://doi.org/10.26902/jsc_id85837 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi.dedup.....519e61d4a284b246dfab8aeea17d4821 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 25420976 01367463 |
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| DOI: | 10.26902/jsc_id85837 |