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

Table 1

Nonbonded distances (Å) in the (O1C1N1)CH1H2(O2C2N2) moieties for the four conformations of (+)-1.

	I		II		III		IV
	B3PW91	B3LYP	B3PW91	B3LYP	B3PW91	B3LYP	B3PW91	B3LYP
H1–N1	2.570	2.575	3.155	3.166	2.584	2.593	3.192	3.206
H1–O1	3.306	3.315	2.711	2.723	3.306	3.314	2.651	2.650
H1–N2	3.119	3.123	2.636	2.585	3.329	3.252	3.115	3.201
H1–O2	2.747	2.758	3.391	3.314	2.934	2.643	2.748	2.622
H2–N1	3.119	3.122	2.634	2.585	3.418	2.621	3.202	2.595
H2–O1	2.747	2.758	3.385	3.314	2.824	3.353	2.640	3.317
H2–N2	2.569	2.575	3.156	3.166	3.221	3.229	3.137	3.152
H2–O2	3.307	3.315	2.709	2.723	2.571	2.574	2.699	2.693
N1–N2	4.732	4.744	4.682	4.684	3.692	3.696	3.715	3.711
O1–O2	3.322	3.325	3.430	3.386	4.230	4.239	4.253	4.279