Fig. 3: Reaction energy profile.

Stereoselective reaction pathways calaulated at the M06-2X-GD3/6-311++G(2d, 2p)/IEF-PCMo-xylene//M06-2X/6-31G(d, p)/IEF-PCMo-xylene level.

Stereoselective reaction pathways calaulated at the M06-2X-GD3/6-311++G(2d, 2p)/IEF-PCMo-xylene//M06-2X/6-31G(d, p)/IEF-PCMo-xylene level.