Research Article
The Influence of Molecular Structure Modifications on Vibrational Properties of Some Beta Blockers: A Combined Raman and DFT Study
Table 2
Experimental and simulated vibrational bands in the Raman spectrum of propranolol.
| | Calc/cm−1 | RI (%) | Exp/cm−1 | Assignments |
| | 430 | 5 | 422 | δ(N3H24) + ρ(C5H2) | | 453 | 10 | 456 | symetric stretching naphtalene | | 470 | 8 | 477 | δ(N3C5C6) + ρ(C7H2) | | 493 | 18 | 493 | ρ(N3C5C6) | | 536 | 11 | 512 | δ(CCC) (naphtalene) | | 758 | 25 | 737 | naphtalene ring breathing + δ(N3H24) | | 783 | 11 | 785 | δ(N3H24) + ν(N3C6C5) | | 828 | 6 | 818 | νs(C6C9C8) + δ(N3H24) | | 884 | 6 | 908 | δ(CC naphtalene) + δ(N3H24) | | 952 | 6 | 953 | ν(O1C7) +ρ(C7H2) | | 1006 | 12 | 1015 | ν(C18C19) + δ(C17H38) | | 1021 | 6 | 1027 | δ(O2H33) + ρ(C5H2) | | 1130 | 5 | 1155 | δ(CH) (naphtalene) + ν(C6N3) | | 1255 | 10 | 1245 | τ(C7H2) + δ(C4H20) | | 1352 | 100 | 1383 | ν(CC naphtalene) | | 1423 | 26 | 1439 | δ(CH) (naphtalene) + ν(CC naphtalene) | | 1560 | 38 | 1578 | ν(CC naphtalene) + δ(CH naphtalene) |
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