Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. Experimental and Simulated IR Spectra of Crystalline Melamine
2.2. Experimental and Simulated NIR Spectra of Crystalline Melamine
2.3. An In-Depth Analysis of the Origin of NIR Bands of Crystalline Melamine
2.4. The Relationships Between IR and NIR Bands, and the Structural Features of Crystalline Melamine
2.5. New Insights on the Quantitative Analytical Spectroscopy of Melamine
3. Materials and Methods
3.1. Experimental
3.2. Quantum Mechanical Calculations
3.2.1. IR spectrum Calculation in 3D Periodic Approximation
3.2.2. Anharmonic Calculation of NIR Spectra
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Sample Availability: Sample of the compound melamine is available from the authors. |
Band Number | Wavenumber/cm−1 | Assignment | ||
---|---|---|---|---|
Experimental | Scaled Calc. | Non-Scaled Calc. | ||
1 | 3468 | 3454 | 3669 | νasNH2 |
2 | 3416 | 3423 | 3634 | νasNH2 |
3 | 3324 | 3296 | 3491 | νasNH2 |
4 | ~3188 | 3252 | 3441 | νasNH2 |
5 | 3121.7 | 3179 | 3360 | νsNH2 |
6 | 1647.7 | 1627 | 1705 | δscissNH2 |
7 | 1624.9 | 1599 | 1675 | δscissNH2 |
8 | ~1574 | 1553 | 1624 | δscissNH2; δipring |
9 | 1527.7 | 1528 1523 | 1597 1591 | δscissNH2; δrockNH2; δipring δrockNH2; δipring |
10 | 1465.6 | 1449 | 1511 | δscissNH2; νC-N(H2) |
11 | 1431.6 | 1417 | 1476 | νC-N(H2); δipring |
12 | 1194.3 | 1197 | 1238 | δrockNH2 |
13 | 1173.5 | 1177 1167 | 1217 1206 | δrockNH2 |
14 | 1024.1 | 1035 1021 | 1066 1051 | δrockNH2; δipring δrockNH2; νC-N(H2); δipring |
15 | 810.1 | 811 801 | 830 819 | δoopring; δtwistNH2 δwaggNH2 |
16 | 768.4 | 755 | 771 | δtwistNH2 |
17 | 674.5 | 661 | 673 | δwaggNH2 |
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Grabska, J.; Beć, K.B.; Kirchler, C.G.; Ozaki, Y.; Huck, C.W. Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study. Molecules 2019, 24, 1402. https://doi.org/10.3390/molecules24071402
Grabska J, Beć KB, Kirchler CG, Ozaki Y, Huck CW. Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study. Molecules. 2019; 24(7):1402. https://doi.org/10.3390/molecules24071402
Chicago/Turabian StyleGrabska, Justyna, Krzysztof B. Beć, Christian G. Kirchler, Yukihiro Ozaki, and Christian W. Huck. 2019. "Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study" Molecules 24, no. 7: 1402. https://doi.org/10.3390/molecules24071402