Spectroscopic, Structural and Density Functional Theory (DFT) Studies of Two Oxazol-5-one Derivatives

Abstract

In this study, two oxazol-5-one derivatives, C 20 H 20 N 2 O 2 (1) and C 21 H 22 N 2 O 2 (2), were synthesized by getting condensed p-N,N-diethylaminobenzaldehyde with two presented hippuric acid derivatives and in further studies they were analysed spectrochemically. Molecular and crystal structures of the compounds were determined by single-crystal X-ray diffraction and the results revealed that the molecular packing of the crystal structures were stabilized by weak intraand intermolecular 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 chemical shifts were calculated and compared with the experimental data. In addition, frontier molecular orbitals and molecular 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.

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“…To obtain highly accurate geometries and physical properties for molecules that are built from electronegative elements, expensive Ab initio/MP2 electron correlation methods are required. 8 Density functional theory methods [9][10][11][12][13][14] offer an alternative use of inexpensive computational methods which could handle relatively large molecules. [15][16][17][18][19][20] Quantitative structure-activity relationships (QSAR) [21][22][23][24][25] are attempts to correlate molecular structure, or properties derived from molecular structure, with a particular kind of chemical or biochemical activity.…”