Benzylidene Malononitriles as Local Friction Probes RI-CC2 Exploration of S1 Torsions
Simulated Spectra
0 τb optimized structure
-6.3 kJ/mol μ1=21 21.8 8D f = 0.11
-13.6 kJ/mol μ1=17.3 D f = 0.80
τc Torsional Potentials CAS-SCF
400 B3LYP -1
S0
.5, 1, 2, 5
300
Emission Inntensity
μ1=18.0 D f = 0.94
E / kJ mol
Ennergy
Expt.
t/ps: 0, .1, .2,
FC
16
18
20
22
24
30
32
34
36
20
22
CAS-SCF
28
B3LYP CAS-SCF
200
Expt Expt.
B3LYP
100 0 0
30
60
τc / degree
90
18
24
26
Frequency ν / 10 cm 3
-1
1
