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. Author manuscript; available in PMC: 2015 Jun 9.
Published in final edited form as: Dalton Trans. 2011 Aug 18;40(37):9557–9565. doi: 10.1039/c1dt10995b

Table 1.

Single point energies for nine conformations at different a and b torsion angles of ferrocenoyl 17β-hydroxy-estra-1,3,5(10)-trien-3-olate

Complex ferrocenoyl 17β-hydroxy-estra-1,3,5(10)-trien-3-olate Torsion angle between Cp and (C=O) group, a (°) Torsion angle between C–O and phenyl ring, b (°) Energy (eV)
1 (most stable 2a) 0.4 2.6 −7.11118 × 104
2 (conformation in the receptor 2b) 90.0 62.6 −7.110954 × 104
3 0 62.6 −7.110951 × 104
4 90 (below Cp ring) 62.6 −7.110990 × 104
5 40 (below Cp ring) 62.6 −7.110981 × 104
6 0 62.6 −7.110973 × 104
7 7.7 62.7 −7.110815 × 104
8 180 62.7 −7.110822 × 104
9 90 (below Cp ring) 90 −7.110811 × 104
10 0 90 −7.110826 × 104