Supporting Structural Data
Charge Shift and Triplet State Formation in the 9-Mesityl-10Methylacridinium Cation
Andrew C. Benniston, Anthony Harriman, Peiyi Li, James P. Rostron, Hendrik J. van
Ramesdonk, Michiel, M. Groenveld, Hong Zhang and Jan W. Verhoeven
Fig. S1. Ball and stick representation of the X-ray molecular structure for Mes-Acr+,
as the perchlorate salt. Hydrogen atoms are omitted for clarity.
S1
Fig. S2. Elemental analysis report for Mes-Acr+ ClO4-.
S2
Fig.S3 500 MHz 1H NMR spectrum of MesAcr+ ClO4- in CD3CN at 20 oC.
S3
Fig.S4 Aromatic region of the 500 MHz 1H NMR spectrum of MesAcr+ ClO4- in
CD3CN at 20 oC.
S4
Fig.S5 Partial 500 MHz 1H NMR spectrum of MesAcr+ ClO4- in CD3CN at 20 oC
showing the mesityl methyl protons and the solvent reference signal at δ = 1.93.
S5
Fig. S6 Electrospray mass spectrum of MesAcr+ ClO4- showing the [M-ClO4]+ ion and
the ClO4- ion.
S6
Fig. S7 Comparison of the theoretical and observed electrospray mass spectral data
for MesAcr+ ClO4-.
S7
Sheet: Untitled3
8000
-1
∆ ε / M cm
-1
6000
4000
2000
0
-2000
-4000
-6000
-8000
300
400
500
600
700
800
Wavelength / nm
Fig. S8 Difference between the transient absorption spectra recorded for the triplet
state of Mes-Acr+ and the acridinyl radical in deoxygenated acetonitrile solution.
S8
figure10.PDW
2.50
∆Absorbance
2.00
1.50
1.00
0.50
0.00
-0.50
-1.00
-1.50
300
350
400
450
500
550
600
650
700
Wavelength / nm
Fig. S9 Comparison of the transient absorption spectra recorded for the triplet excited
states of Mes-Acr+ (solid line) and 9-phenyl-10-methylacridiunium perchlorate (solid
points) in deoxygenated acetonitrile. The latter sample contained 10% v/v iodoethane.
S9
triplet.PDW
0.250
0.200
∆ Absorbance
0.150
0.100
0.050
0.000
-0.050
-0.100
-0.150
300
400
500
600
700
800
Wavelength / nm
Fig S10 Transient differential absorption spectrum obtained on laser excitation of
Mes-Acr+ in deoxygenated butyronitrile at 77 K.
S10