Novel Pyranopyrazoles: Synthesis and Theoretical Studies

Molecules

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   
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