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

 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
 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
 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,
 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).