Research Article
The Influence of Molecular Structure Modifications on Vibrational Properties of Some Beta Blockers: A Combined Raman and DFT Study
Table 1
Experimental (Exp) and simulated (Calc) vibrational band wavenumbers and Raman Intensities (RI) spectra of atenolol, bisoprolol and metoprolol.
| | Atenolol | Metoprolol | Bisoprolol | | Calc/cm−1 | RI (%) | Exp/cm−1 | Assignments | calc/cm−1 | RI (%) | Exp/cm−1 | Assignments | calc/cm−1 | RI (%) | Exp/cm−1 | Assignments |
| | 282 | 20 | 279 | ω(N5H2) | 263 | 13 | 281 | δ(O3C18C19) + ρ(C19H3) | | | | |
| | | | | | | | | | 348 | 9 | 336 | δ(O26-CH2) |
| | 353 | 23 | 368 | ρ(N5H2) + ρ(C18H2) | 359 | 33 | 362 | δ(C11O1) + ρ(C13H2) | | | | |
| | 476 | 14 | 479 | ρ(C9H2) | | | | | | | | |
| | 576 | 5 | 569 | τ(CCC ring) + δ(O3C19-N5H2) | | | | | | | | |
| | 648 | 19 | 637 | δ(CCC ring) + τ(N5H2) | 654 | 20 | 640 | δ(CCC ring) | 652 | 18 | 638 | δ(CCC ring) + ρ(C29H2) |
| | 732 | 10 | 722 | ω(CCC ring) + ρ(N5H2) | 754 | 16 | 719 | δ(N4H24) + δ(CC ring) | 725 | 7 | 716 | δ(CCC ring) + ρ(C29H2) |
| | 837 | 51 | 828 | ρ(N5H2) + δ(CCC ring) | 835 | 13 | 820 | ρ(C5H2) + (O3C18C19) | 835 | 31 | 823 | ω(C44H54) + ring breathing |
| | 873 | 34 | 859 | ν(C7C9) + ring breathing | 855 | 87 | 848 | ring breathing + δ(N4H24) | 859 | 36 | 849 | ν(C53O1) + ring breathing |
| | | | | | | | | | 891 | 20 | 887 | ν(C5O22) + ν(NH) |
| | 934 | 8 | 928 | ρ(C18H38) + ω(C19O3N5) | 952 | 8 | 935 | ρ(C11H2) + δ(C10H3) | 935 | 10 | 936 | ν(C53O1) + ρ(C2H2) |
| | 1055 | 12 | 1058 | ρ(N5H2) | 1041 | 12 | 1051 | ν(O1C8) | 1003 | 16 | 1014 | ν(C29O26) + ρ(C29H2) |
| | 1146 | 8 | 1143 | δ(H23C8-N4H24) + ρ(C10H2) | 1105 | 17 | 1109 | (O3C18C19) | 1106 | 7 | 1098 | δ(C36C41H50) + ν(C36C40) |
| | 1159 | 16 | | δ(CH ring) + τ(C18H2) | 1159 | 17 | 1164 | δ(CH ring) | 1155 | 13 | 1173 | δ(CH ring) |
| | 1185 | 51 | 1183 | ν(C13C18) + ω(C18H2) | 1183 | 55 | 1180 | δ(C13H34) + δ(O2H35) | 1182 | 57 | 1173 | ν(C29C33) + δ(CH ring) |
| | | | | | 1203 | 8 | 1210 | δ(O2H35) + δ(C13H34) | | | | |
| | | | | | | | | | 1219 | 12 | 1210 |
(C2O1) + τ(C2H2) |
| | 1235 | 15 | 1205 | ν(O1C12) + δ(CCC ring) | | | | | 1242 | 17 | 1245 | τ(C29H2) + ρ(C25H2) |
| | | | | | 1256 | 20 | 1253 | (O1C11C8) + δ(C17C37) | | | | |
| | 1271 | 100 | 1243 | ω(C18H2) + δ(C19N5H40) | | | | | 1279 | 11 | 1298 | τ(C28H2) + ρ(C25H2) |
| | 1303 | 7 | 1301 | δ(C19N5H40) + ω(C18H2) | 1325 | 64 | 1300 | δ(C5H20) + ω(C6H2) | 1304 | 4 | | δ(N10H11) + δ(C12H13) |
| | 1329 | 5 | 1323 | δ(C8H23) + ω(C11H3) | 1364 | 5 | 1358 | ω(C13H2) + τ(C18H2) | 1346 | 29 | 1334 | ω(C29H2) + δ(C36H) |
| | 1414 | 6 | 1423 | δ(C18H2) + δ(N5H2) | | | | | | | | |
| | 1440 | 19 | 1448 | δ(C11H3) + δ(C9H2) | 1438 | 11 | 1450 | (C9H3) + (C10H3) | 1440 | 12 | 1455 | δ(C29H2) |
| | | | | | 1469 | 12 | 1461 | δ(C18H2) + δ(C19H2) | | | | |
| | 1558 | 17 | 1584 | ν(CC ring) + δ(N5H2) | 1560 | 14 | 1585 | ν(CC ring) | 1564 | 10 | 1585 | ν(CC ring) |
| | 1597 | 95 | 1612 | ν(CC ring) | 1598 | 96 | 1614 | ν(CC ring) | 1597 | 75 | 1612 | ν(CC ring) + δ(CH ring) |
| | 1694 | 6 | 1681 | ν(O3C19) + δ(N5H40) | | | | | | | | |
|
|
