| aSelect hyperlink to load 3D coordinates for molecule based on a calculation using the
following model: Mn12L/TZVP/SCRF=methanol or ethanol continuum solvent. bRelative calculated free energy ΔG298, kcal mol-1.
cCalculated optical rotatory power (ORP) at 589nm. The hyperlink refers to the DOI (digital object identifier, specified as a shortDOI) for a digital repository where calculated rotations at other wavelengths (ORP)
can be found. dCalculated electronic circular dichroism (ECD). The hyperlink refers to the shortDOI for a digital repository containing output files from which
the full ECD spectrum can be plotted using appropriate software such as Gaussview 5.09, including application of any baseline shifts as appropriate.
eThe hyperlink refers to the shortDOI for a digital repository containing output files from which
the full calculated vibrational circular dichroism (VCD) spectrum can be plotted using appropriate software such as Gaussview 5.09. Also included is the predicted NMR chemical
shieldings for all nuclei, which can be displayed relative to TMS using appropriate software such as Gaussview 5.09.
fMeasured literature value for the (R,R) isomer as reported in D. L. Roger and J. Hong, J. Am. Chem. Soc., 2001, 123, 8515-8519, doi:10.1021/ja011271s
gMeasured literature value for the ECD spectrum as reported in D. L. Roger and J. Hong, J. Am. Chem. Soc., 2001, 123, 8515-8519, doi:10.1021/ja011271s
hMeasured literature value for the ECD spectrum as reported in D. X. Hu, M. D. Clift, K. E. Lazarski and R. J. Thomson, J. Am. Chem. Soc., 2011, 133, 1799-1804, doi:10.1021/ja109165f
iLoad the molecule directly from the digital repository, as described in M. J. Harvey, N. J. Mason and H. S. Rzepa, J. Chem. Inf. Mod., 2014, 54, 2627–2635. doi:10.1021/ci500302p
jAs HCl salt.
kThis data table has shortdoi:wvq.
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