Conformational Analysis in Solution of a Chiral Bisoxazoline Molecule: Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Study

Figure 7

Mid-IR (1100–1550 cm⁻¹) VCD spectrum of 1. (a) Experimental spectrum (from Figure 3); (b) composite calculated spectrum; (c) B3PW91/6-31G* spectrum of I; (d) B3PW91/6-31G* spectrum of II; (e) B3PW91/6-31G* spectrum of III; (f) B3PW91/6-31G* spectrum of IV. The composite spectrum is obtained using the percentage populations of I–IV in Table 2. Fundamentals are numbered. Band shapes are Lorentzian (𝛾=4.0 cm⁻¹).