Conformational Analysis in Solution of a Chiral Bisoxazoline
Molecule: Vibrational Circular Dichroism Spectroscopy and Density
Functional Theory Study
Figure 1
HF/STO-3G PES of 1. = H1CC1O1 and = H1CC2O2. All other internal coordinates are fixed at the B3PW91/6-31G* optimized values of structure I. Contour spacing is 0.5 kcal/mole. The values of , for structures I, II, IIIa, IIIb, IVa, and IVb after optimization at the B3PW91/6-31G* level are indicated (x).