Synthesis, Structural Analysis, and Biological Activities of Some Imidazolium Salts

Table 5

The experimental and theoretical vibrational wave numbers for the infrared spectra of 1,3-bis(2-carboxyethyl)-4-methyl-1H-imidazol-3-ium bromide (L_C) with its symbolled and numbered atoms in Figure 1(c).

Vibrational assignments/vibrating atoms	Theory	Experiment
ν(OH)/(O3C-H3C)	3685	3416
ν(OH)/(O4C-H4C)	3643
ν(CH2)/(C5-H5)	3328	3268–2677
ν(CH2)/(C4-H4)	3311
ν(NCHN)/(C1-H1)	3292
ν(CH3)/(C10-H″10C)	3046
ν(CH2)/(C5-H′5)	2983
ν(CH2)/(C4-H′4)	2949
νas(CH3)/(C10C-H10C, H′10C-C10C)	2904
νas(CH2)/(C7C-H7C, H′7C-C7C)	2836
νas(CH2)/(C6C-H6C, H′6C-C6C)	2828
νs(CH2)/(C6C-H6C, H′6C-C6C)	2752
νs(CH2)/(C7C-H7C, H′7C-C7C)	2739
ν(CH)/(C2-H2)	2706	2663
νs(COOH) + νs(OH)/(C9C-O1C, O2C-C8C), (O3C-H3C, H4C-O4C)	1785	1774
νas(COOH) + νas(OH)/(C9C-O1C, O2C-C8C), (O3C-H3C, H4C-O4C)	1783
νas(CN)/(C1-N1, N2-C1)	1756
νas(CN) + ν(CC) + ν(CN)/(C1-N1, N2-C5), (C6C-C4), (N2-C4)	1679	1662
νs(CN) + ν(C=C) + ν(CC)/(C1-N1, N2-C1), (C2-C3), (C3-C10C), (C4-N2)	1642
γt(CH2) + ν(CN)/(C5-H5, H′5-C5), (N1-C3)	1510	1576
γt(CH2) + ν(CN)/(C4-H4, H′4-C4), (N2-C2)	1476	1561
δsc(CH2) + δsc(CH3)/(C4-H4, H′4-C4), (C6C-H6C,H′6C-C6C), (C10C-H10C, C10C-H″10C)	1434	1468
γ(CH3)/(C10C-H′10C)	1398	1393
δ(CH) + γt(CH2) + δ(NCHN)/(C2-H2) + (C4-H4, H′4-C4)+(C5-H5, H′5-C5) + (C1-H1)	1305	1317
δ(OH) + ν(CO)/(O4C-H4C), (C8C-O4C)	1259	1282
δ(CH) + ν(CC) + ν(CN)/(C1-H1), (C2-H2), (C3-C10C), (N2-C4)	1239	1235
δ(CH) + ν(CC) + νs (CN)/(C1-H1), (C2-H2), (C3-C10C), (N2-C4,C5-N1)	1221
γt(CH2)/(C4-H4, H′4-C4), (C6C-H6C, H′6C-C6C)	1191	1199
γt(CH2)/(C5-H5, H′5-C5), (C7C-H7C, H′7C-C7C)	1181
γw(CH2) + δ(OH)/(C6C-H6C, H′6C-C6C), (O4C-H4C)	1149	1157
γw(CH2) + δ(OH)/(C7C-H7C, H′7C-C7C), (O3C-H3C)	1139
ν(CC)/(C5-C7C)	1086	1099
ν(CC)/(C4-C6C)	1074
δ(CH3)/(C10-H10C, C10-H′10C, C10-H″10C)	1046	1031
γ(CH3) + γ(NCHN) + γ(CH)/(C10-H10C, C10-H’10C, C10-H″10C), (C1-H1), (C2-H2)	953	990
γw(CH2) + δr(CH2)/(C6C-H6C, H′6C-C6C), (C4-H4, H′4-C4)	940	931
ν(CC) + δr(CH2)/(C3-C10), (C7C-C9C), (C4-H4, H′4-C4), (C6C-H6C, H′6C-C6C)	807	836
γ(NCHN)/(C1-H1)	786
γt(C=C) + δ(OH)/(N2-C2, C3-N1) + (O4C-H4C)	624	629
δ(OH)/(O4C-H4C)	470	462
δ(OH)/(O3C-H3C)	424

ν, stretching; δ, in-plane bending; γ, out-of-plane bending; s, symmetric; as, asymmetric; sc, scissoring; r, rocking; t, twisting; w, wagging.