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.
%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
}