Nazli, Ibrahim Hanif; Celepci, Duygu Barut; Yakali, Guel; Topkaya, Derya; Ayguen, Muhittin; Alp, Serap published an article in 2018, the title of the article was Spectroscopic, structural and density functional theory (DFT) studies of two oxazol-5-one derivatives.Category: amides-buliding-blocks And the article contains the following content:
In this study, two oxazol-5-one derivatives, C20H20N2O2 (1) and C21H22N2O2 (2), were synthesized by getting condensed p-N,N-diethylaminobenzaldehyde with two presented hippuric acid derivatives and in further studies they were analyzed spectrochem. Mol. and crystal structures of the compounds were determined by single-crystal X-ray diffraction and the results revealed that the mol. packing of the crystal structures were stabilized by weak intraand intermol. interactions also with C-O···π, C-H···π and π···π stacking interactions. Computational studies were also performed using DFT method at B3LYP/6-311G(d,p) level of theory. Vibrational modes and chem. shifts were calculated and compared with the exptl. data. In addition, frontier MOs and mol. electrostatic potential surfaces were simulated. The calculated results show that the optimized geometries can well reproduce the crystal structure. Purpose of this study was to survey the effects of the reactants, which were condensed with each other to produce oxazol-5-one, upon the characteristic properties and crystal forms of the final oxazol-5-one. The experimental process involved the reaction of 2-(4-Methylbenzamido)acetic acid(cas: 27115-50-0).Category: amides-buliding-blocks
The Article related to oxazolone condensation reaction hydrogen bond crystal structure, Physical Organic Chemistry: Other Reactions, Processes, and Spectra and other aspects.Category: amides-buliding-blocks
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