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Table 1 Summary of excitation process at λ max for all OMPSi10

From: Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s

  ω[°] 120 130 140 150 160 170 180
10 E [eV] 4.1699 4.0404 4.0366 4.0773 4.0690 3.9203 3.8389
λ [nm] 297.33 306.86 307.15 304.08 304.70 316.26 322.96
F 0.9208 1.0192 0.9681 1.2094 1.3080 1.3262 1.4727
TT H → L H → L H → L H → L H → L H → L H → L
Amp. 0.9708 0.9683 0.9671 0.9615 0.9746 0.9783 0.9809
P [%] 94 94 94 92 95 96 96
10A E [eV] 4.1817 4.0899 4.0966 4.1151 4.1085 3.9892 3.9221
λ [nm] 296.49 303.15 302.65 301.29 301.77 310.80 316.20
F 0.7367 0.9185 0.9709 1.0888 1.1393 1.1801 1.2672
TT H → L H → L H → L H → L H → L H → L H → L
H → L+4
Amp. 0.9698 0.9672 0.9624 0.9545 0.9467 0.9755 0.9801
−0.2136
P [%] 94 94 93 91 90 90 96
10B E [eV] 4.2219 4.1181 4.1520 4.1795 4.1771 4.0856 3.9927
λ [nm] 293.67 301.07 298.42 296.65 296.82 303.47 310.53
F 0.5475 0.6299 0.7831 0.9174 1.0123 1.0427 1.1435
TT H → L H → L H → L H → L H → L H → L H → L
H → L+1
Amp. 0.9630 0.9762 0.9411 0.9509 0.9270 0.9634 0.9756
0.2428
P [%] 93 95 89 90 86 93 95
10C E [eV] 4.3223 4.1951 4.2310 4.2375 4.2371 4.1556 4.0906
λ [nm] 286.85 295.54 293.04 292.59 292.61 298.35 303.09
F 0.3999 0.4321 0.6311 0.6312 0.7266 0.9813 1.0675
TT H → L H → L H → L H → L H → L H → L H → L
H → L+3 H → L+1 H → L+1
Amp. 0.9155 0.9194 0.8261 0.9330 0.9385 0.9607 0.9684
−0.2189 0.2450 -0.4610
P [%] 84 85 68 87 88 92 94
21
10D E [eV] 4.3609 4.2885 4.2973 4.2880 4.2879 4.2313 4.1795
λ [nm] 284.30 289.11 288.52 289.14 289.15 293.02 296.67
F 0.1020 0.1895 0.1880 0.3833 0.5503 1.0527 1.1367
TT H-1 → L H → L H → L H → L H → L H → L H → L
H → L H → L+1 H → L+1
  H → L+2
Amp. 0.2525 0.8842 −0.3215 0.9266 0.9117 0.9305 0.9439
0.9225 0.2587 0.6534
−0.5969
P [%] 85 78 10 86 83 87 89
43
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  1. ω dihedral angle, E excitation energy, λ wavelength of excitation, f strength, TT type of transition, Amp amplitude, P percentage of allowed transition