Molecules | |
Novel Pyranopyrazoles: Synthesis and Theoretical Studies | |
Ahmed A. Al-Amiery1  Redah I. Al-Bayati1  Fouad M. Saed1  Wassan B. Ali1  Abdul Amir H. Kadhum1  | |
[1] 1Applied Chemistry Division, Applied Science Department, University of Technology (UOT), Baghdad 10001, Iraq 2Department of Chemical & Process Engineering, University of Kebangsaan Malaysia (UKM), Bangi, Selangor 43000, Malaysia 3Chemistry Department, College of Science Department, Al-Mustansirya University, Baghdad 10001, Iraq | |
关键词: atomic charges; DFT; ethylenediamine; LUMO; pyranopyrazoles; | |
DOI : 10.3390/molecules170910377 | |
来源: mdpi | |
【 摘 要 】
A series of pyranopyrazoles, namely, 7-(2-aminoethyl)-3,4-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one (2), (Z)-3,4-dimethyl-1-(4-((4-nitrobenzylidene)amino)phenyl)pyrano[2,3-c]pyrazol-6(1H)-one (5), 1-(4-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)phenyl)-3-(naphthalen-1-yl)urea (6), (Z)-ethyl 4-((3,4-dimethyl-6-oxo-1,6-dihydropyrano[2,3-c]pyrazol-5-yl)diazenyl)benzoate (8) and 3,4-dimethyl-N-(naphthalen-1-yl)-6-oxopyrano[2,3-c]pyrazole-1(6H)-carboxamide (9) were synthesized and characterized by means of their UV-VIS, FT-IR, 1H-NMR and 13C-NMR spectral data. Density Functional Theory calculations of the synthesized pyranopyrazoles were performed using molecular structures with optimized geometries. Molecular orbital calculations have provided detail description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
【 授权许可】
CC BY
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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