Journal of Spectroscopy / 2013 / Article / Tab 3

Research Article

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

Table 3

Definition of internal coordinates of Anisic acid (AA).

No. (i)SymbolTypeDefinition

 1–4 C–HC2–H11, C3–H12, C5–H18, C6–H19
 5–10 C–CC1–C2, C2–C3, C3–C4, C4–C5, C5–C6,C6–C1
 11 C–CfnC1–C7
 12–14 C–OC7–O8, C7–O9, C4–O13
 15 O–CO13–C14
 16 O–HO9–H10
 17–19 C–H(methyl)C14–H15, C14–H16, C14–H17
 20-21 C–CC2–C1–C7, C6–C1–C7
 22–29 C–C–HC1–C2–H11, C3–C2–H11,
C2–C3–H12, C4–C3–H12,
C4–C5–H18, C6–C5–H18,
C5–C6–H19, C1–C6–H19
 30–35 C–C–H(methyl)O13–C14–H15, O13–C14–H16, O13–C14–H17,
H17–C14–H15, H15–C14–H16, H17–C14–H16
 36-37 C–C–OC3–C4–O13, C5–C4–O13
 38 C–O–HC7–O9–H10
 39-40 C–C–OC1–C7–O8, C1–C7–O9
 41 C–O–CC4–O13–C14
 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–HH11–C2–C3–C1, H12–C3–C4–C2, H18–C5–C6–C4, H19–C6–C1–C5
 52 C–CC7–C1–C6–C2
 53 C–OO13–C4–C5–C3
 54–55 C–OC2–C1–C7–O8, C2–C1–C7–O9
 56-57 C–O–CC3–C4–O13–C14, C5–C4–O13–C14
 58–60 C–H(methyl)C4–O13–C14–H15, C4–O13–C14–H16,
 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(b).