Supporting Information:
AIP ID: 601835JCP
MS No. A8.01.195
Effect of Donor Orientation on Ultrafast Intermolecular Electron Transfer in
Coumarin-Amine Systems
Residuals
P. K. Singh, S. Nath,* A. C. Bhasikuttan, M. Kumbhakar, J. Mohanty,
S. K. Sarkar, T. Mukherjee and H. Pal*
4
2
0
-2
-4
(A)
8000
0
1
2
3
4
5
Time (ps)
Counts
6000
C151- DMAN
XA = 1
4000
2000
0
0
1
2
3
4
(B)
Residuals
Time (ps)
10000
0
8000
Counts
4
2
0
-2
-4
1
2
3
Time (ps)
C151- DMAN
XA = 0.877
6000
4000
2000
0
0
1
2
3
4
Time (ps)
Continued……
4
Residuals
(C)
10000
2
0
-2
-4
0
2
4
6
8000
Counts
8
Time(ps)
C151- DMAN
XA = 0.649
6000
4000
2000
0
1
2
Residuals
0
12000
(D)
10000
3
Time (ps)
4
5
6
2
0
-2
0
2
4
6
8
Time (ps)
Counts
8000
C151- DMAN
XA = 0.443
6000
4000
2000
0
0
2
4
6
8
10
Time (ps)
Continued……
12000
Residuals
(E)
10000
2
0
-2
0
2
4
6
8
Time (ps)
Counts
8000
C151- DMAN
XA = 0.209
6000
4000
2000
0
0
2
4
6
8
10
Time (ps)
Figure S1. Fluorescence decay traces for C151 dye at different mole fraction (x A ) of DMAN as
B
B
indicated in the plots. The diluents were the appropriate cyclohexane-ethyl acetate solvent
mixtures. Experimental decays are shown by symbols () and the fitted curves are shown by
continuous lines. The distributions of the weighted residuals are shown in the inset of each plot.
4
2
Residual
(A)
8000
0
-2
-4
0
50
100
150
200
250
300
Counts
Time (ps)
6000
C151- TEA
XA = 1
4000
2000
0
0
50
100
150
200
250
300
Time (ps)
(B)
Residual
12000
10000
4
2
0
-2
-4
0
50
100
150
200
250
300
Time (ps)
Counts
8000
C151- TEA
XA = 0.755
6000
4000
2000
0
0
50
100
150
200
250
300
Time (ps)
Continued……
Time (ps)
Residual
(C)
10000
4
2
0
-2
-4
0
8000
50
100
150
200
250
300
Counts
Time (ps)
C151- TEA
XA = 0.443
6000
4000
2000
0
0
50
100
150
200
250
300
Time (ps)
12000
Residual
(D)
4
2
0
-2
-4
10000
0
50
100
150
200
250
Time (ps)
Counts
8000
C151- TEA
XA = 0.205
6000
4000
2000
0
0
50
100
150
200
250
300
Time (ps)
Figure S2. Fluorescence decay traces for C151 dye at different mole fraction (x A ) of TEA as
B
B
indicated in the plots. The diluents were the appropriate cyclohexane-ethyl acetate solvent
mixtures. Experimental decays are shown by symbols () and the fitted curves are shown by
continuous lines. The distributions of the weighted residuals are shown in the inset of each plot.
Counts
1
0.1
0.01
-0.4
0.0
0.4
0.8
1.2
1.6
2.0
Time/ps
FigureS3: Fluorescence transient decays for C151-DEAN at two different emission wavelength:
450 nm (black solid line) and 480 nm (red solid line). The differences in the two decays are not
that significant.
(A)
N
O
N
N
H
(B)
N
O
O
H
F
F
F
FigureS4: The contour plots for (a) HOMO of Oxazine-1 and (b) HOMO of C151, as calculated
using DFT method adopting a rb3lyp/6-31+g(d,p) set of basis function. All calculations were
carried out using GAUSSIAN 98 program (ref. M. J. Frisch, et al. GAUSSIAN 98. Gaussian,
Inc., Pittsburgh PA., 1998; Courtesy Prof A. Datta of IIT Bombay, India).