%0 Journal Article %1 WOS:000302666300017 %A Antunes, J A %A Silva, L E %A Bento, R R F %A Teixeira, A M R %A Freire, P T C %A Faria, J L B %A Ramos, R J %A Silva, C B %A Jr., J A Lima %C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS %D 2012 %I ELSEVIER %J JOURNAL OF MOLECULAR STRUCTURE %K C18H17N3O2 IR Normal crystal} modes; scattering; spectroscopy; {Raman %P 126-133 %R 10.1016/j.molstruc.2012.01.033 %T Vibrational spectra and DFT calculations of the vibrational modes of Schiff base C18H17N3O2 %V 1013 %X The Schiff base 4-(1E)-(2-Hydroxyphenyl)methylideneamino-1,5-dimethyl-2-phenyl-1 ,2-dihydro-3H-pyrazol-3-one (C18H17N3O2) is a synthetic compound with a variety of scientific and technological applications, such as clinic, analytic and pharmacologic. In this work FT-Raman spectrum and FT-infrared spectrum of C18H17N3O2 were investigated at 300 K. Vibrational wavenumber and wave vector have been predicted using Density Functional Theory (B3LYP) calculations with the 6-31 G(d,p) basis set. The description of the normal modes was performed by means of the potential energy distribution. A comparison with experiment allowed us to assign most of the normal modes of the crystal. (C) 2012 Elsevier B.V. All rights reserved.

@article{WOS:000302666300017, abstract = {The Schiff base 4-[(1E)-(2-Hydroxyphenyl)methylidene]amino-1,5-dimethyl-2-phenyl-1 ,2-dihydro-3H-pyrazol-3-one (C18H17N3O2) is a synthetic compound with a variety of scientific and technological applications, such as clinic, analytic and pharmacologic. In this work FT-Raman spectrum and FT-infrared spectrum of C18H17N3O2 were investigated at 300 K. Vibrational wavenumber and wave vector have been predicted using Density Functional Theory (B3LYP) calculations with the 6-31 G(d,p) basis set. The description of the normal modes was performed by means of the potential energy distribution. A comparison with experiment allowed us to assign most of the normal modes of the crystal. (C) 2012 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS}, author = {Antunes, J A and Silva, L E and Bento, R R F and Teixeira, A M R and Freire, P T C and Faria, J L B and Ramos, R J and Silva, C B and Jr., J A Lima}, biburl = {https://www.bibsonomy.org/bibtex/22d89136ce2667fc344ce133df97abd18/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2012.01.033}, interhash = {ea4ebf996148deb120a2a65ca2971a3c}, intrahash = {2d89136ce2667fc344ce133df97abd18}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {C18H17N3O2 IR Normal crystal} modes; scattering; spectroscopy; {Raman}, pages = {126-133}, publisher = {ELSEVIER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Vibrational spectra and DFT calculations of the vibrational modes of Schiff base C18H17N3O2}, tppubtype = {article}, volume = 1013, year = 2012 }