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. 2015 Feb 13;20(2):3146–3169. doi: 10.3390/molecules20023146

Table 6.

The wavenumbers (cm−1) and assignments of bands from the FT-IR and FT-Raman spectra of lithium, sodium, potassium, rubidium and cesium o-coumarates.

Li o-Coumarate Na o-Coumarate K o-Coumarate Rb o-Coumarate Cs o-Coumarate Assignment No. [26]
FT-IR FT-Raman FT-IR FT-Raman FT-IR FT-Raman FT-IR FT-Raman FT-IR FT-Raman
Exp. Theoret. Int. Exp. Exp. Theoret. Int. Exp. Exp. Theoret. Int. Exp. Exp. Exp. Exp. Exp.
3564 W a 3839 75.44 3526 w 3811 69.42 3519 w 3840 66.91 3433 w ν b(OH)ar
3197 15.93 3195 18.22 3194 18.26 ν(CH)ar, ν(CH)C=C
3154 w 3191 0.15 3188 0.24 w 3189 0.3 ν(CH)ar 2
3073 w 3186 8.64 3073 w 3071 w 3184 13.28 3070 vw 3070 w 3183 12.34 3075 vw 3071 w 3074 vw 3058 w 3061 m ν(CH)ar, ν(CH)C=C 20a
3040 w 3038 vw 3038 w 3045 w 3035 w 3042 w 3036 w 3037 w 3035 w ν(CH)ar, ν(CH)C=C 20b
2949 w 3172 4.45 3173 2.87 3171 3.09 2932 w 2932 vw ν(CH)ar, ν(CH)C=C 7b
3179 7.74 3165 13.65 3167 12.54 ν(CH)C=C
3148 15.71 3153 15.89 3143 18.84 ν(CH)ar
1641 vs 1681 162.62 1638 vs 1678 101.79 1639 vs 1683 88.66 1642 vs 1639 vs 1640 vs 1631 vs 1627 vs ν(CC)C=C
1605 m 1621 14.18 1645 vs 1605 m 1617 8.41 1608 m 1641 vs 1620 11.72 1608 m 1605 m 1607 m 1605 m 1605 vs ν(CC)ar 8b
1643 34.17 1607 s 1638 22.02 1605 m 1641 19.49 ν(CC)ar 8a
1543 vs 1527 403.69 1546 vw 1557 vs 1568 460.22 1560 w 1557 vs 1559 411.25 1563 m 1560 vs 1555 w 1552 vs νas(COO−)
1485 m 1486 89.69 1483 w 1483 71.48 1470 vw 1483 w 1484 71.48 1499 w 1499 w 1500 vw 1470 w ν(CC)ar 19b
1458 vs 1530 63.41 1462 w 1460 vs 1525 30.82 1460 vs 1528 36.01 1469 vw 1464 vs 1467 vw 1456 s 1454 w ν(CC)ar 19a
1414 vs 1430 700.96 1429 w 1412 vs 1398 600.77 1427 w 1412 vs 1399 708.7 1416 w 1410 vs 1409 w 1380 vs 1377 w νs(COO−)
1345 sh 1324 19.83 1339 m 1321 22.08 1318 m 1339 w 1320 23.45 1342 vw 1344 s 1347 vw β(CH)C=C, β(CH)ar 3
1360 36.02 1358 40.64 1359 35.57 β(CH)C=C, β(CH)ar 14
1298 m 1347 29.19 1290 sh 1298 m 1345 24.84 1298 w 1344 21.84 1303 sh 1308 w 1301 m β(CH)C=C
1254 vs 1276 16.74 1256 s 1242 vs 1275 18.2 1243 s 1241 1271 20.04 1241 s 1244 vs 1245 s 1248 s 1263 m β(CH)C=C
1234 sh 1267 127.71 1213 s 1265 96.92 1215 w 1221 1265 95.72 1223 m 1218 w ν(C-OH)ar
1220 6.36 1218 12.07 1217 8.34 βCHar
1184 w 1191 57.63 1182 m 1193 56.94 1178 1190 61.43 1181 vw 1180 vw β(CH)ar 9a
1155 w 1106 50.27 1162 m 1155 m 1106 45.17 1156 m 1163 1105 48.44 1156 w 1163 vw 1165 w 1150 m 1158 w β(CH)ar
1094 s 1183 10 1097 vw 1090 s 1180 8.24 1094 vw 1090 1181 7.46 1093 vw 1092 m 1094 vw 1093 m β(CH)ar 18b
1040 m 1066 2.65 1041 m 1040 vw 1062 3.7 1042 m 1035 w 1065 4.24 1038 m 1035 vw 1038 m 1040 w 1041 w β(CH)ar 18a
1007 w 1010 w 1011 w 1003 m 1002 w
980 s 973 0.16 984 m 974 s 971 0.05 976 vw 969 s 971 0.12 970 w 968 m 970 vw 970 s γ(CH)ar, 5
937 w 1034 32.89 922 vw 1033 35.16 1032 35.34 γ(CH)C=C
846 0.08 841 0.01 843 0.08 γ(CH)ar 17b
883 m 887 w 878 m 879 m 879 m 881 vw 881 m 884 vw 881 m βs(COO−)
814 s 818 w 812 m 815 w 811 m 814 w 812 m 814 w 813 m γ(CH)C=C
826 27.14 820 18.8 819 22.26 γ(CH)ar 10b
770 w 726 18.4 772 vw 763 w 726 38.13 764 vw γs(COO−)
748 vs 764 w 743 s 730 w 741 s 743 vs 751 vs φ(CCC) 4
718 s 756 68.5 720 w 752 70.9 753 69.87 712 w γ(CH) 11
669 vw 705 0.4 689 vw 703 0.07 695 w 703 0.03 669 vw α(CCC)
602 s 601 vw 600 m 603 w 597 m 600 w 598 m 599 w 596 m βas(COO−)
575 m 570 s 572 vw 569 s 572 vw 569 m 570 vw 565 w α(CCC) 6a
517 w 631 178.97 513 vw 515 m 610 21.82 516 vw 515 w 612 28.6 517 w 515 m 516 vw 515 w α(CCC) 6b
466 9.93 490 w 467 9.95 486 w 466 8.74 488 w 482 vw 484 vw φ(CC) 16a
517 0.36 512 5.44 514 7.96 α(CCC)
460 m 458 vw 455 m 450 m 452 w 451 w 454 w 461 w φ (CC) 16b

a s—strong; m—medium; w—weak; v—very; sh—shoulder; b The symbol “ν” denotes stretching vibrations. “β” denotes in-plane bending modes. “γ” designates out-of-plane bending modes; “φ(CCC)” denotes the aromatic ring out-of-plane bending modes; “α(CCC)” designates the aromatic ring in-plane bending modes.