Journal of Spectroscopy / 2013 / Article / Tab 2

Research Article

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Table 2

Definition of internal coordinates of O-Anisic acid (OAA).

No. (i)SymbolTypeDefinition

Stretching
 1–4 C–HC3–H16, C4–H17, C5–H18, C6–H19
 5–11 C–CC1–C2, C2–C3, C3–C4, C4–C5, C5–C6, C6–C1, C1–C7
 12–14 C–OC7–O8, C7–O9, C2–O11
 15 O–CO11–C12
 16 O–HO9–H10
 17–19 C–H(methyl)C12–H13, C12–H14, C12–H15
Bending
 20-21 C–C–CC2–C1–C7, C6–C1–C7
 22–29 C–C–HC2–C3–H16, C4–C3–H16, C3–C4–H17, C5–C4–H17,
C4–C5–H18, C6–C5–H18, C5–C6–H19, C1–C6–H19
 30–32 C–C–H(methyl)O11–C12–H13, O11–C12–H14, O11–C12–H15
 33–35 H–C–HH13–C12–H14, H13–C12–H15, H14–C12–H15
 36-37 C–C–OC1–C7–O8, C1–C7–O9
 38 C–O–HC7–O9–H10
 39-40 C–C–OC1–C2–O11, C3–C2–O11
 41 C–O–CC2–O11–C12
 42–47 C–C–C (Ring)C1–C2–C3, C2–C3–C4, C3–C4–C5, C4–C5–C6,
C5–C6–C1, C6–C1–C2
Out-of-plane bending
 48–51 C–HH16–C3–C2–C4, H17–C4–C5–C3, H18–C5–C6–C4, H19–C6–C1–C5
 52 C–CC7–C1–C6–C2
 53 C–OO11–C2–C1–C3
Torsion
 54-55 C–OC2–C1–C7–O8, C2–C1–C7–O9
 56-57 C–O–CC1–C2–O11–C12, C3–C2–O11–C12
 58–60 C–H(methyl)C2–O11–C12–H13, C2–O11–C12–H14,
C2–O11–C12–H15
 61 O–HC1–C7–O9–H10
 62–67 tringC1–C2–C3–C4, C2–C3–C4–C5, C3–C4–C5–C6,
C4–C5–C6–C1, C5–C6–C1–C2, C6–C1–C2–C3

For numbering of atoms refer to Figure 1(a).