Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations

Figure 4

Comparison of the experimental IR (a) CO stretching and CH bending region (1200–700 cm⁻¹) with the appropriate theoretical B3LYP/6-311+G** spectra ((b) and (c)) for s-cis and s-trans 2-ethylhexyl acrylate, respectively.

(a)

(b)

(c)