SYNTHESIS, X-RAY STRUCTURE ANALYSIS, AND VIBRATIONAL SPECTRAL STUDIES OF 1-(3-((6-BROMOPYRIDO[2,3-d]PYRIMIDIN-4-YL) OXY)PHENYL)-3-CYCLOPENTYLUREA

• Published in: Journal of structural chemistry 2022, Vol.63 (1), p.37-51
• Main Authors: Luo, R. -S., Mao, S. -N., Liu, C. -J., Zhou, Z. -X., Huang, Z. -Y.
• Format: Article
• Language: English
• Subjects: Atomic; Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Crystal structure; Density functional theory; Inorganic Chemistry; Molecular; Molecular orbitals; Molecular structure; NMR; Nuclear magnetic resonance; Optical and Plasma Physics; Physical Chemistry; Solid State Physics; Structural analysis; Surface analysis (chemical); Two dimensional analysis; X-ray diffraction
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S002247662201005X

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 1 H, 13 C, and 2D NMR, MS, FTIR. In addition, the crystal structure of the title compound is determined by X-ray diffraction. With the 6-311G(2 d , 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.