Journal of Spectroscopy / 2019 / Article / Tab 3

Research Article

Vibrational Fingerprint of Erlotinib: FTIR, RS, and DFT Studies

Table 3

Calculated (PCM model) and experimental wavenumbers for the RS spectra of erlotinib in the solution (pH 7).

Calculated wavenumbers (cm−1)AssignmentaExperimental wavenumbers (cm−1)
B3LYP/6-311G(d, p) (PED > 5%)Literature [9, 3742]RS

1606ν(CC)Phe, ρb(NH), ν(C=N)Q, ν(CC)Qν(CC)Q1594
1541ρb(NH), ν(NC)Q-NH, ν(CN)Q, ν(C=N)Q, ρb(CH)Phe, ν(CC)Qν(Phe), ρb(NH)1539
1517ν(CC)Q, ρs(CH2)OCH2, ρs(CH2)CH31513
1440ν(CC)Phe, ρb(CH)Phe, ν(NC)Q-NH,ρb(NH), ν(Phe)1433
1399ν(C=N)Q, ν(CC)Q, ρb(CH)Q, ρb(NH)ν(Q), ρb(NH), ρb(CH)1394
1355ρb(CH)Q, ν(CC)Q, ρb(CH)Phe1357
1346ρw(CH2)CH2O, ρw(CH2)OCH2, ρw(CH3), ν(CC)Q, ν(CN)Q,1345
1298ρb(CH)Phe, ν(CC)Phe, ρw(CH2)CH2O, ρw(CH2)OCH2, ρb(CH)Phe-Q, ν(CC)Q, ν(NC)Qν(CN)1280
1266ρt(CH2)OCH2, ρt(CH2)CH2O, ρb(CH)Phe-Q, ν(CC)Q, ν(NC)Q, ρb(CH)Phe, ν(CC)Pheρb(CH), ρb(NH), ν(CN)1246
1240ρw(CH2)CH3, ρt(CH2)CH3, ν(CO)CH2O, ρw(CH2)CH2O, ρb(CH)Phe, ρb(CH)Q1230
1144ρb(CH)Phe, ρb(CH)Phe-Q, ρw(CH2)CH31147
703δoop(Phe-Q), δ(PYMD-Q), δ(CQOC), ρb(CH)Phe,δ(Phe), ρs(CH2)CH2O, ρs(CH2)OCH2702

aAbbreviations: ν, stretching; ρb, bending; ρw, wagging; ρs, scissoring; δ, deformation; as, antisymmetric; oop, out-of-plane; Phe, phenyl ring; Q, quinazoline group.

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