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31
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67649670737
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note
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+ 732.4].
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32
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67649658699
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note
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+ 732.3510].
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33
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34047272690
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34
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67649656702
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note
-
To avoid any unnecessary complications and/or exaggeration by the flexible side chains, truncated structures of 1, 11, and 13 were used instead of the full structures. Initial geometries were determined by conformational search based on molecular mechanics (MMFF).
-
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39
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33846788241
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Gaussian, Wallingford, CT
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Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., et al. Gaussian 03, Revision D.02 (2004), Gaussian, Wallingford, CT
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Frisch, M.J.1
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Kudin, K.N.9
Burant, J.C.10
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40
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67649665887
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note
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Optimization of the full structures of 1, 11, and 13 using density functional theory (B3LYP) at the 6-31G* level provided the same conclusion (see Supplementary data for details).
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