%0 Journal Article %1 WOS:000501486700017 %A Antunes, J A %A de Toledo, T A %A da Silva, L E %A Freire, P T C %A Teixeira, A M R %A Coutinho, H D M %A Faria, J L B %A Ramos, R J %A Bento, R R F %C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS %D 2020 %I ELSEVIER %J JOURNAL OF MOLECULAR STRUCTURE %K DFT Schiff Vibrational base; calculations} spectra; {4-Aminoantipyrine; %R 10.1016/j.molstruc.2019.127295 %T Characterization of zinc complex with 4-(1E)-(2 Hydroxyphenyl) methylideneamino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one by FT-IR and FT-Raman spectroscopies and DFT calculations %V 1202 %X In this study, we coordinate the Schiff base 4-(1E)-(2-Hydroxyphenyl)methylideneamino-1,5dimethyl-2-phenyl-1, 2-dihydro-3H-pyrazol-3-one, C18H17N3O2 with zinc ions to form a new coordination compound with chemical formula C36H36N6O4Zn. This is the first effort to determine the vibrational properties of the C36H36N6O4Zn using infrared and Raman spectroscopy combined with Density functional based methods (DFT). The vibrational modes analyses were performed based on Potential Energy Distribution (PED). A comparison of theoretical and experimental spectra allowed us to assign most of the normal modes of the crystal and interpreted the experimental findings. According to our results, the zinc ions coordinated with two imine nitrogens and two pyrazolone oxygens. (C) 2019 Published by Elsevier B.V.

@article{WOS:000501486700017, abstract = {In this study, we coordinate the Schiff base 4-[(1E)-(2-Hydroxyphenyl)methylidene]amino-1,5dimethyl-2-phenyl-1, 2-dihydro-3H-pyrazol-3-one, C18H17N3O2 with zinc ions to form a new coordination compound with chemical formula C36H36N6O4Zn. This is the first effort to determine the vibrational properties of the C36H36N6O4Zn using infrared and Raman spectroscopy combined with Density functional based methods (DFT). The vibrational modes analyses were performed based on Potential Energy Distribution (PED). A comparison of theoretical and experimental spectra allowed us to assign most of the normal modes of the crystal and interpreted the experimental findings. According to our results, the zinc ions coordinated with two imine nitrogens and two pyrazolone oxygens. (C) 2019 Published by Elsevier B.V.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS}, author = {Antunes, J A and de Toledo, T A and da Silva, L E and Freire, P T C and Teixeira, A M R and Coutinho, H D M and Faria, J L B and Ramos, R J and Bento, R R F}, biburl = {https://www.bibsonomy.org/bibtex/20766903e430d4137ac5f54cd3520d411/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2019.127295}, interhash = {08c90df3255582bf1df2b9facbc4cc56}, intrahash = {0766903e430d4137ac5f54cd3520d411}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {DFT Schiff Vibrational base; calculations} spectra; {4-Aminoantipyrine;}, publisher = {ELSEVIER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Characterization of zinc complex with 4-[(1E)-(2 Hydroxyphenyl) methylidene]amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one by FT-IR and FT-Raman spectroscopies and DFT calculations}, tppubtype = {article}, volume = 1202, year = 2020 }