Journal of Spectroscopy / 2019 / Article / Tab 2

Research Article

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

Table 2

Calculated (vacuum) and experimental wavenumbers for the RS and FTIR spectra of erlotinib in the solid state.

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

1623ν(CC)Phe, ρb(NH), ν(CN)Q16191633
1612ν(CC)Phe, ρb(NH), ν(C=N)Q, ν(CC)Qν(CC)Q1611
1595ν(CC)Q, ν(CN)Q, ν(CC)Pheν(CC)Phe1589
1571ρb(NH), ν(NC)Q-NH, ν(C=N)Q, ν(CC)CΦC, ρb(CH)Phe, ν(CC)Qν(CC)Phe15721575
1532ν(CC)Q, ρb(CH)Q, ρs(CH2)OCH2ν(Phe), ρb(NH)1533
1518ρs(CH2)CH2O, ρs(CH2)CH3
1513ρs(CH2)OCH2, ρs(CH2)CH3, ρs(CH2)CH2O15141513
1441ρw(CH2)CH2O, ρw(CH2)OCH2, ρw(CH3)ρb(NH), ν(Phe)14451447
1413ν(C=N)Q, ν(CC)Q, ρb(CH)Q, ρb(NH)ν(Q), ρb(NH), ρb(CH)14091403
1373ρb(CH)Q, ν(CC)Q, ρb(CH)Phe
1364ρw(CH2)CH2O, ρw(CH2)OCH2, ρb(NH), ρb(CH)Phe, ν(NC)Q-NH, ν(NC)Q13721368
1303ρt(CH2)CH2O, ρt(CH2)OCH2, ρb(CH)Phe, ν(CC)Phe, ν(CN)Q, ν(CC)Q13101309
1285ρb(CH)Phe-Q, ν(CC)Q, ν(NC)Q, ρb(CH)Phe, ν(CC)Pheν(CN)12751278
1242ρt(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)12471243
1226ρw(CH2)CH3, ρt(CH2)CH3, ν(CO)CH2O, ρw(CH2)CH2O1230
1222ρw(CH2)CH3, ρt(CH2)CH3, ν(CO)CH2O, ρt(CH2)OCH2, ρw(CH2)CH2O
1215ρt(CH2)OCH2, ρt(CH2)CH2O, ν(CQO), δ(Q), ρb(CH)Phe, δ(Phe)ν(CN), δ(PYMD)12191218
1178ρw(CH2)CH3, ρt(CH2)CH3
1173ρw(CH2)CH3, ρt(CH2)CH3, ρb(CH)Phe, δ(Phe), ρb(CH)Q, δ(Q), ν(CQO)ρb(CH), ρb(CH)Phe11701166
1158ρw(CH2)CH3, ρt(CH2)CH3, ν(OC)OCH3, ρt(CH2)CH2O, ρt(CH2)OCH2
1150ν(OC)OCH3, ρw(CH2)CH3, ρt(CH2)CH3, ρt(CH2)CH2O, ρt(CH2)OCH2νas(OCH3), ν(COC)11531152
1126ρt(CH2)CH3, ρt(CH2)CH2O, ρw(CH2)CH3, ρt(CH2)CH3δ(CH)1128
1120ρb(CH)Phe, δ(Phe)
1088ρb(CH)Q, δ(Q), ρb(CH)Phe, ν(OC)OCH21099
1083ν(CC)CH2-CH2, ρw(CH2)CH3, ρt(CH2)CH31083
1072ν(OC)OCH2, ρr(CH2), ρw(CH2)CH3, ρt(CH2)CH3, δ(Q)1075
1052ν(CC)CH2-CH2, ν(OC)OCH3, ρw(CH2), ρt(CH2), ρw(CH2)CH3, ρt(CH2)CH31049
1026ν(OC)OCH2, ρb(CH)Phe-Q, ν(CO)CH2O, ρw(CH2)CH3, ρt(CH2)CH31021
928δ(Q), δ(Phe), δ(CPheNCQ), ρt(CH2)929
922δ(Q), ρt(CH2), ν(NC)Q-NH921
891ρboop(CH)Phe-Q,δoop(Q), ρboop(CH)Phe,δoop(Phe)908
889ρboop(CH)Phe,δoop(Phe), ρboop(CH)Phe-Q,δoop(Q)
871ρr(CH2), ν(OC)OCH3, ν(CO)CH2O, ρboop(CH)Phe-Q,δ(CQOC)ρr(OC2H4)877
861ρboop(CH)Phe-Q,δoop(Phe-Q), δ(CQOC), ρr(CH2), δ(PYMD-Q)860860
798δoop(Q), ρboop(CH)Phe-Q796
785ρboop(CH)Phe-Q,δoop(Q), δ(CPheNCQ), δ(CQOC), ρr(CH2), δ(Phe)779
730δ(CPheNCQ), ρboop(CH)Phe-Q,δoop(Phe-Q), δ(CQOC), ρr(CH2), δ(PYMD-Q)ρb(Q)730
715ρboop(CH)Phe-Q,δoop(Phe-Q), δ(PYMD-Q), ρr(CH2), δ(CQOC), δ(CPheNCQ), δ(Phe)716713
700δ(CQOC), ρb(CH)Phe,δ(Phe)702702
669δ(Q), δ(Phe), δ(CQOC), ρr(CH2), δ(CPheNCQ), ρb(CH)C≡CΗ
668δoop(Q), δoop(CPheNCQ), δoop(CQOC), ρb(CH)C≡CΗ, ρr(CH2)δoop(PYMD), δ(Phe)658
641ρb(CH)C≡CΗ, ρboop(CH)Phe,δoop(Phe)δ(acetylene), δ(NH)651649
619δoop(Phe), ρb(CH)C≡CΗ, δoop(CPheNCQ)623624
601δ(Phe), δ(Q), ρb(CH)C≡CΗδ(Phe)598
574ρr(CH2), δ(OCC), δ(Phe), δ(Q)586585
565δoop(Q), ρboop(CH)PYMD-Q,ρb(NH)576
551ρb(CC)CΦC, δ(Phe), δ(Q)540
512ρboop(CH)Phe-Q,δoop(Phe-Q), ρb(NH), δoop(CQOC), δoop(OCC)514
477ρb(NH), ρboop(CH)Phe, ρboop(CC)CΦC, δoop(Phe)482
465ρb(NH), ρboop(CH)Phe, ρboop(CC)CΦC, δoop(Phe), δoop(Q), ρboop(CH)PYMD-Q, δ(CQOC), δ(CCO), δ(COC)
462δ(CCO), δ(COC), δ(CQOC), δ(Q), ρb(NH)463455

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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