Charge Transfer Effect on Raman and Surface Enhanced Raman Spectroscopy of Furfural Molecules
Abstract
:1. Introduction
2. Results and Discussion
3. Theoretical Section & Experimental Part
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Simulation (cm−1) | Experiment (cm−1) | Difference | Vibrational Plane | Vibrational Mode | |
---|---|---|---|---|---|
1 | 494 | 503 | −9 | In-plane | C3=C8, C8–C9 symmetric bend |
2 | 643 | 632 | 9 | Out-plane | C3=C8, C8–O4 symmetric wag |
3 | 761 | 757 | 4 | In-plane | C9=O11 sway; C8–C9 stretch |
4 | 884 | 884 | 0 | Out-plane | C1–H5, C3–H7 synchronous sway; C2–H6 asynchronous sway |
5 | 926 | 931 | −5 | In-plane | C3=C8, C8–O4 symmetric bend |
6 | 1021 | 1021 | 0 | In-plane | C2–H6, C3–H7 symmetric bend; C2–C3 stretch |
7 | 1084 | 1079 | 5 | In-plane | C1–H5, C2–H6 symmetric bend; C1–O4 stretch |
8 | 1166 | 1159 | 7 | In-plane | C1–H5 sway; C1–O4 stretch |
9 | 1221 | 1225 | −4 | In-plane | C3–H7, C1–H5 asynchronous sway; C2–C3 stretch |
10 | 1271 | 1279 | −8 | In-plane | C8–C9, C8–O4 asynchronous stretch; C2–C3 stretch |
11 | 1372 | 1368 | 4 | In-plane | C9–H10, C1–H5 synchronous sway |
12 | 1398 | 1393 | 5 | In-plane | C8–C9, C8–O4 asymmetric stretch; C2–C3 stretch; C9–H10 sway; C2–H6 sway |
13 | 1474 | 1474 | 0 | In-plane | C1–O4, C8–O4 symmetric bend; C1=C2, C3=C8 synchronous stretch; C9–H10, C1–H5 asynchronous sway |
14 | 1567 | 1568 | −1 | In-plane | C1–O4, C8–O4 asymmetric bend; C1=C2, C3=C8 asynchronous stretch; C2–H6, C3–H7 synchronous sway |
15 | 1726 | 1670 | 56 | In-plane | C9–H10, C8–C9 synchronous stretch; C9=O11 asynchronous stretch |
Atom Number (Ag) | Q (Furfural-Ag)/e | R (C=O)/Å | αxx/au | αyy/au | αzz/au | α/au |
---|---|---|---|---|---|---|
0 | / | 1.2137 | 95.731 | 65.934 | 38.447 | 66.704 |
1 | 0.034 | 1.2136 | 144.041 | 129.828 | 87.600 | 120.490 |
2 | 0.0428 | 1.2232 | 227.029 | 166.383 | 107.592 | 167.001 |
3 | 0.249 | 1.2390 | 377.191 | 238.700 | 180.260 | 265.384 |
4 | 0.284 | 1.2369 | 331.198 | 359.486 | 196.830 | 295.838 |
Au | Cu | |||
---|---|---|---|---|
Atom Number | Q (Furfural-Au)/e | R (C=O)/Å | Q (Furfural-Cu)/e | R (C=O)/Å |
1 | 0.157 | 1.219 | 0.139 | 1.218 |
2 | 0.218 | 1.230 | 0.171 | 1.230 |
3 | 0.269 | 1.235 | 0.274 | 1.228 |
4 | 0.309 | 1.232 | 0.317 | 1.237 |
Atom Number | 1 | 2 | 3 | 4 |
---|---|---|---|---|
Ag | 1.74 | 5.68 | 132.24 | 246.46 |
Au | 1.69 | 15.71 | 23.39 | 39.09 |
Cu | 6.98 | 20.27 | 38.06 | 158.23 |
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Wan, F.; Shi, H.; Chen, W.; Gu, Z.; Du, L.; Wang, P.; Wang, J.; Huang, Y. Charge Transfer Effect on Raman and Surface Enhanced Raman Spectroscopy of Furfural Molecules. Nanomaterials 2017, 7, 210. https://doi.org/10.3390/nano7080210
Wan F, Shi H, Chen W, Gu Z, Du L, Wang P, Wang J, Huang Y. Charge Transfer Effect on Raman and Surface Enhanced Raman Spectroscopy of Furfural Molecules. Nanomaterials. 2017; 7(8):210. https://doi.org/10.3390/nano7080210
Chicago/Turabian StyleWan, Fu, Haiyang Shi, Weigen Chen, Zhaoliang Gu, Lingling Du, Pinyi Wang, Jianxin Wang, and Yingzhou Huang. 2017. "Charge Transfer Effect on Raman and Surface Enhanced Raman Spectroscopy of Furfural Molecules" Nanomaterials 7, no. 8: 210. https://doi.org/10.3390/nano7080210