Journal of Spectroscopy / 2013 / Article / Tab 1

Research Article

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

Table 1

Optimized geometrical parameters O-Anisic acid (OAA) and Anisic acid (AA) obtained by B3LYP/6-31G** density functional calculations.

Bond lengthaValue ( )Bond angleaValue (°)
OAAAAOAAAA

C1–C21.391.39C1–C2–C3119.99119.99
C2–C31.391.39C2–C3–C4119.99119.99
C3–C41.391.39C3–C4–C5120.00120.00
C4–C51.391.39C4–C5–C6119.99119.99
C5–C61.391.39C2–C1–C7120.01120.01
C1–C71.541.54C1–C7–O8130.07130.07
C7–O81.231.23C1–C7–O9112.29112.29
O9–C71.351.35C7–O9–H10110.60110.60
O9–H100.970.94C3–C2–O11(H11)119.98119.98
C2–O11(H11)1.431.09C2–O11–C12 (C4–C3–H12)109.50120.01
C11–C12 (H12–C2)1.431.00O11–C12–H13 (C5–C4–O13)109.47119.98
C12–H13 (O13–C3)1.071.43O11–C12–H14 (C4–O13–C14)109.47109.50
C12–H14 (C14–O13)1.071.43O11(O13)–C12(C14)–H15109.47109.47
C12(C14)–H151.071.07C4(O13)–C3(C14)–H16120.01109.47
C3(C14)–H161.091.07C5(O13)–C4(C14)–H17119.98109.47
C4(C14)–H171.091.07C6–C5–H18120.00120.00
C5–H181.091.09C1–C6–H19119.99119.99
C6–H191.091.09

The atoms indicated in the parenthesis belongs to AA.
For numbering of atoms refer to Figures 1(a) and 1(b).