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. 2023 Sep 20;13(40):27898–27911. doi: 10.1039/d3ra05621j

Experimental and BP86 vibrational frequencies [cm−1] for aniline and all investigated PANIs.

Molecule Exp.17 This work
Freq. [cm−1] Intensity [km mol−1] Assignment
Aniline 1620 1612 153.261 N–H2 bending
1603 1580 4.343 C–C ring stretching
1276 1276 53.756 C–N stretching
1176, 1155 1147 1.333 C–H bending
 
Tetramer (t)
1t 1618 1621 13.936 C–C ring stretching
1616 18.881 C–C ring stretching
1615 26.274 C–C ring stretching
1599 206.853 C–C ring stretching
1602 62.197 N–H2 bending
1219 1221 15.378 C–N stretching
1219 6.463 C–N stretching
1181 1165 4.293 C–H bending
1163 0.161 C–H bending
2t 1617 1619 91.950 C–C ring stretching
1606 506.207 N–H2 bending
1519 1519 254.253 C Created by potrace 1.16, written by Peter Selinger 2001-2019 N stretching
1220, 1219 1227 6.510 C–N stretching
1222 3.694 C–N stretching
1182 1168 2.785 C–H bending
1155 132.108 C–H bending
1153 150.552 C–H bending
1144 1.584 C–H bending
3t 1612, 1553 1556 49.940 C–C ring stretching
1582, 1579 1588 2.021 C Created by potrace 1.16, written by Peter Selinger 2001-2019 C stretching
1581 5.799 C Created by potrace 1.16, written by Peter Selinger 2001-2019 C stretching
1480 1496 77.580 C Created by potrace 1.16, written by Peter Selinger 2001-2019 N stretching
1219 1235 0.642 C–N stretching
1229 7.934 C–N stretching
1218 22.962 C–N stretching
1157 1157 2.481 C–H bending
 
Octamer (o)
1o 1618 1622 5.474 C–C ring stretching
1617 0.271 C–C ring stretching
1616 5.865 C–C ring stretching
1615 16.793 C–C ring stretching
1599 206.640 C–C ring stretching
1602 70.742 N–H2 bending
1219 1221 1.003 C–N stretching
1220 7.350 C–N stretching
1219 41.414 C–N stretching
1181 1165 6.165 C–H bending
1164 0.405 C–H bending
1163 1.103 C–H bending
2o 1617 1616 23.481 C–C ring stretching
1519 1515 169.019 C Created by potrace 1.16, written by Peter Selinger 2001-2019 N stretching
1220, 1219 1224 45.260 C–N stretching
1223 21.564 C–N stretching
1221 4.281 C–N stretching
1182 1169 1.030 C–H bending
1166 3.486 C–H bending
1165 76.322 C–H bending
1157 113.823 C–H bending
1155 455.013 C–H bending
1149 0.902 C–H bending
1143 21.476 C–H bending
3o 1612, 1553 1586 8.260 C–C ring stretching
1581 5.022 C–C ring stretching
1582, 1579 1589 5.578 C Created by potrace 1.16, written by Peter Selinger 2001-2019 C stretching
1574 7.336 C Created by potrace 1.16, written by Peter Selinger 2001-2019 C stretching
1480 1490 158.490 C Created by potrace 1.16, written by Peter Selinger 2001-2019 N stretching
1472 0.771 C Created by potrace 1.16, written by Peter Selinger 2001-2019 N stretching
1219 1218 53.816 C–N stretching
1157 1157 8.286 C–H bending
1148 269.192 C–H bending