Article,
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
JOURNAL OF MOLECULAR STRUCTURE, (2013)
DOI: 10.1016/j.molstruc.2012.12.058
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.
