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. Author manuscript; available in PMC: 2012 Sep 5.
Published in final edited form as: Inorg Chem. 2011 Aug 5;50(17):7966–7979. doi: 10.1021/ic2012843

Table 6.

Calculated Energy Differences (MM+) of Ligand Conformations Resulting from the Introduction of a Benzyl Substituent into the Crystal Structure of H6DOTMA and the Lowest Energy Conformation so Obtaineda

ΔE (kcal/Å mol)
carbon position H6DOTMA H2DOTMA
C1 eq. corner +10.0 +0.12
C2 eq. side +10.8 +4.86
C3 eq. corner     0.00 +0.36
C4 eq. side +14.9 +7.69
C5 eq. corner   +7.70 +0.90
C6 eq. side +13.1 +4.81
C7 eq. corner   +0.80 0.00
C8 eq. side +12.6 +6.36
a

In the case of H6DOTMA the ligand structure was constrained and only the energy of the benzylic substituent was minimized; for H2DOTMA no part of the ligand structure was constrained during the calculations.