Table 2.

Vibrational modes assignment for Raman characteristic peaks of the cocrystal between PZA and 3-hBA.

Mode	Theoretical Wavenumber/cm−1	Experimental Wavenumber/cm−1	Mode Assignment
ν1	237	246	ω (C18–H19, C14–H25, C16–H21, O22–H23)
ν2	260	265	Def (R2), ρ (H12–N11–H13, C9=O10)
ν3	344	-	ρ (O22–H23)
ν4	374	386	ρ (H29–O28–C27=O30, H12–N11–H13, C15–O22–H23)
ν5	405	405	ρ (C16–H21, C15–O22–H23, H12–N11–H13)
ν6	427	431/450	ω (C17–H20, C14–H25, C16–H21)
ν7	511	513	ρ (H12–N11–H13, C9=O10, C16–H21, C15–O22–H23)
ν8	526	526	Def (R1), ρ (12H–N11–H13, C15–O22–H23, C9=O18)
ν9	560	552	ω (H12–N11–H13)
ν10	625	625	Def (R2), ρ (H12–N11–H13, C9=O10)
ν11	666	663	Def (R1, R2), ρ (H12–N11–H13, O30=C27–O28–H29)
ν12	770	762	Def R1, δ (O30=C27–O28–H29)
ν13	819	813	ω (N12–H11–H13)
ν14	890	864/908	ω (C14–H25, C16–H21, C4–H7, C5–H8)
ν15	940	934	ω (O28–H29)
ν16	998	998	Def (R1)
ν17	1024	1026	Def (R2)
ν18	1054	1055	Def (R2)
ν19	1079	1071	ρ (C18–H19, C16–H21, C14–H25, C17–H20, C22–H23)
ν20	1119	1096	δ (H12–N11–H13)
ν21	1179	1166/1185	δ (H21–C16=C17–H20), ρ (C18–H19, O22–H23, C14–H25)
ν22	1293	1300	ρ (O28–H29, C4–H7, C10–H19, C14–H29, C17–H20))
ν23	1324	1316	ρ (C14–H25, C17–H20, C18–H19, C16–H21, O22–H23, O28–H29)
ν24	1388	1386	ρ (N11–H13, C4–H7, C5–H8, C2–H24)
ν25	1433	1433	δ (H13–N11–C9, H29–O28–C27=O30), τ (-NH2), ρ (C5–H8)
ν26	1453	1450	δ (H13–N11–C9), ρ (O28–H29, C16–H21, C18–H19, C5–H8)
ν27	1468	1478	δ (H30=C27–O28–H29), ρ (H13–N11, C16–H21, C4–H7, C5–H8, C17–H20) θ (C26–C27)
ν28	1555	1530	Def(R2)
ν29	1575	1580	δ (H12–N11–H13)
ν30	1590	1593	Def (R2)
ν31	1623	1610	Def (R1)
ν32	1693	1693	θ (C27=O30, C9=H10), δ (H12–N11–H13, C27–O28–H29)

θ-stretching vibration, ρ-in plane bending vibration, ω-out of plane bending vibration, δ-scissoring vibration, Def-deformation, R₁-the six ring in 3-hBA, R₂-the six ring in PZA.