In this work we present a study of the vibrational spectra of
2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dio
ne monohydrate, C9H10N4O4 center dot H2O. The FT-IR and FT-Raman spectra
of the crystal were recorded at room temperature in the regions 400-4000
cm(-1) and 50-4000 cm(-1), respectively. Vibrational wavenumbers and
wave vector were predicted using density functional theory calculations
with the B3LYP functional and 6-31G(d,p) basis set. The descriptions of
the normal modes were made after considering the Potential Energy
Distribution (PED). A comparison with experimental spectra allowed us to
assign all of the normal modes of the crystal. (C) 2013 Elsevier B.V.
All rights reserved.
%0 Journal Article
%1 WOS:000316509200022
%A Sampaio, G M M
%A Teixeira, A M R
%A Coutinho, H D M
%A de Sena Junior, D M
%A Freire, P T C
%A Caselli, P E S
%A Gusmao, G O M
%A Bento, R R F
%A Silva, L E
%C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
%D 2013
%I ELSEVIER SCIENCE BV
%J JOURNAL OF MOLECULAR STRUCTURE
%K C9H10N4O4 H2O IR Normal center crystal} dot modes; scattering; spectroscopy; {Raman
%P 170-176
%R 10.1016/j.molstruc.2012.12.058
%T FT-IR and FT-Raman spectroscopies and DFT calculations of
2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dio
ne monohydrate
%V 1038
%X In this work we present a study of the vibrational spectra of
2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dio
ne monohydrate, C9H10N4O4 center dot H2O. The FT-IR and FT-Raman spectra
of the crystal were recorded at room temperature in the regions 400-4000
cm(-1) and 50-4000 cm(-1), respectively. Vibrational wavenumbers and
wave vector were predicted using density functional theory calculations
with the B3LYP functional and 6-31G(d,p) basis set. The descriptions of
the normal modes were made after considering the Potential Energy
Distribution (PED). A comparison with experimental spectra allowed us to
assign all of the normal modes of the crystal. (C) 2013 Elsevier B.V.
All rights reserved.
@article{WOS:000316509200022,
abstract = {In this work we present a study of the vibrational spectra of
2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dio
ne monohydrate, C9H10N4O4 center dot H2O. The FT-IR and FT-Raman spectra
of the crystal were recorded at room temperature in the regions 400-4000
cm(-1) and 50-4000 cm(-1), respectively. Vibrational wavenumbers and
wave vector were predicted using density functional theory calculations
with the B3LYP functional and 6-31G(d,p) basis set. The descriptions of
the normal modes were made after considering the Potential Energy
Distribution (PED). A comparison with experimental spectra allowed us to
assign all of the normal modes of the crystal. (C) 2013 Elsevier B.V.
All rights reserved.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
author = {Sampaio, G M M and Teixeira, A M R and Coutinho, H D M and de Sena Junior, D M and Freire, P T C and Caselli, P E S and Gusmao, G O M and Bento, R R F and Silva, L E},
biburl = {https://www.bibsonomy.org/bibtex/2a288fa1f4349d2c4f1e1dd2d4f656a12/ppgfis_ufc_br},
doi = {10.1016/j.molstruc.2012.12.058},
interhash = {66b2d0b37c8ca9a8384519e32b78baf7},
intrahash = {a288fa1f4349d2c4f1e1dd2d4f656a12},
issn = {0022-2860},
journal = {JOURNAL OF MOLECULAR STRUCTURE},
keywords = {C9H10N4O4 H2O IR Normal center crystal} dot modes; scattering; spectroscopy; {Raman},
pages = {170-176},
publisher = {ELSEVIER SCIENCE BV},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {FT-IR and FT-Raman spectroscopies and DFT calculations of
2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dio
ne monohydrate},
tppubtype = {article},
volume = 1038,
year = 2013
}