2014
DOI: 10.1016/j.saa.2013.12.056
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Molecular structure and vibrational spectroscopic investigation of melamine using DFT theory calculations

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Cited by 27 publications
(10 citation statements)
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“…[2,5,6,8] Several DFT studies on free melamine were also reported. [9,10] However, to the best of our knowledge, theoretical and experimental studies of SERS on melamine analyte have been rare in literature. It gives a potential to detect melamine analyte in ultralow concentration.…”
Section: Accepted Manuscriptmentioning
confidence: 99%
“…[2,5,6,8] Several DFT studies on free melamine were also reported. [9,10] However, to the best of our knowledge, theoretical and experimental studies of SERS on melamine analyte have been rare in literature. It gives a potential to detect melamine analyte in ultralow concentration.…”
Section: Accepted Manuscriptmentioning
confidence: 99%
“…This may be because of the fact that the theoretical calculation is attributed to an isolated molecule in the gas phase whereas the experimental detection is attributed to RB molecules in the solid phase. 29 The Raman band located at 619 cm À1 is attributed to the xanthene ring puckering mode. 30 The most intense bands in the region from 1100 to 1700 cm À1 on the Raman spectrum of RB were related to C-C, C-H and C]C. 31 A detailed assignment of the vibrational peaks is given in Table 1.…”
Section: Theoretical Raman and Solid Powder Raman Spectra Of Rbmentioning
confidence: 99%
“…4), two intense modes are individuated at 675 cm À1 and 983 cm À1 , originating from the ring breathing II mode and in-plane ring breathing I mode, respectively. 21 Raman modes at wavenumbers lower than 600 cm À1 typically belong to N-H 2 (not observed in this work) and H-N-C-N stretching. The mode at 778 cm À1 and the peaks' couple at 1443 and 1556 cm À1 are due to out of plane N-C-N bending and C-N stretching, respectively 21 (see Table II for the complete attribution).…”
Section: Resultsmentioning
confidence: 59%