Abstract
The stereo structural characterization of 1-phenyl-3-methyl (MPhP)- and 1-phenyl-3–phenyl (DPhP)-pyrazol-5-ones are achieved by means of a linear dichroic infrared spectral (IR-LD) spectroscopy of samples dissolved in nematic liquid crystal. The results, thus obtaining in both cases indicate a coplanar disposition of 1-phenyl substituent towards the pyrazole fragment, however, the benzene ring attached at 3-position in DFP is significantly deviated form the pyrazolone skeleton plane. Additionally the geometry parameters of both compounds are estimated by ab initio calculations using 6-31G** basis set on Hartee-Fock level of theory. The predicted stereo structure confirms the results achieved by the IR-LD spectral study that is in a good agreement with the X-ray data of the discussed pyrazol-5-ones derivatives.
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Ivanova, B.B., Chapkanov, A.G., Arnaudov, M.G. et al. IR-LD Spectral Study and ab Initio Calculations of 1-Phenyl 3-Substituted Pyrazol-5-Ones. Struct Chem 16, 47–53 (2005). https://doi.org/10.1007/s11224-005-1084-1
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DOI: https://doi.org/10.1007/s11224-005-1084-1