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

Table 2

Electronic energies E and populations P of conformations I, II, III, and IV of 1 ^a.

	B3PW91/6-31G*		B3LYP/6-31G*
	E	P	E	P
I	0.00	49.2	0.00	48.0
II	0.41	24.8	0.33	27.5
III	0.71	15.0	0.77	13.1
IV	0.89	11.0	0.85	11.4

^aE in kcal/mol, P in % (calculated assuming a Boltzmann distribution and T = 293° K).