Luminescent cuprous complexes are an important class of coordination compounds due to their relative abundance, low cost and ability to display excellent luminescence. The title ionic trinuclear Cu3I2 complex, tris[μ2-diphenyl(pyridin-2-yl)phosphane-κ2P:N]di-μ3-iodido-tricopper(I)(3 Cu—Cu) hexafluoridophosphate, [Cu3I2(C39H32NP)3]PF6, conventionally abbreviated as [Cu3I2(Ph2PPy)3]PF6, is described. Each CuI atom is coordinated by two μ3-iodide ligands and by a P and an N atom from two Ph2PPy ligands, giving rise to a CuI2PN tetrahedral coordination geometry about each CuI centre. The electronic absorption and photoluminescence properties of this trinuclear cluster have been studied on as-synthesized samples, which had been examined previously by powder X-ray diffraction. A detailed time-dependent density functional theory (TD–DFT) study was carried out and showed a green emission derived from a halide-to-ligand charge transfer and metal-to-ligand charge transfer 3(X+M)LCT excited state.
Supporting information
CCDC reference: 1588813
Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO (Agilent, 2011); data reduction: CrysAlis PRO (Agilent, 2011); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
Tris[µ-diphenyl(pyridin-2-yl)phosphane-
κ2P:
N]di-µ
3-iodido-tricopper(I)(3
Cu—
Cu) hexafluoridophosphate
top
Crystal data top
[Cu3I2(C39H32NP)3]PF6 | F(000) = 2704 |
Mr = 1379.17 | Dx = 1.804 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 18.9310 (13) Å | Cell parameters from 5956 reflections |
b = 12.4391 (6) Å | θ = 3.0–29.6° |
c = 21.7800 (11) Å | µ = 2.65 mm−1 |
β = 98.012 (5)° | T = 172 K |
V = 5078.8 (5) Å3 | Plate, yellow |
Z = 4 | 0.48 × 0.23 × 0.17 mm |
Data collection top
Agilent Xcalibur Atlas Gemini ultra diffractometer | 10513 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 7796 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
Detector resolution: 10.3592 pixels mm-1 | θmax = 26.5°, θmin = 3.0° |
ω scans | h = −23→19 |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011) | k = −12→15 |
Tmin = 0.665, Tmax = 1.000 | l = −21→27 |
24864 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.039 | H-atom parameters constrained |
wR(F2) = 0.094 | w = 1/[σ2(Fo2) + (0.042P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
10513 reflections | Δρmax = 0.90 e Å−3 |
622 parameters | Δρmin = −0.73 e Å−3 |
0 restraints | |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
I1 | 0.48055 (2) | 0.13500 (2) | 0.17740 (2) | 0.03011 (9) | |
I2 | 0.35643 (2) | 0.44129 (2) | 0.17126 (2) | 0.02628 (8) | |
Cu1 | 0.48447 (3) | 0.33329 (4) | 0.22300 (2) | 0.03014 (14) | |
Cu2 | 0.36046 (3) | 0.22783 (4) | 0.20357 (2) | 0.02705 (13) | |
Cu3 | 0.41757 (3) | 0.29998 (4) | 0.10209 (2) | 0.02646 (13) | |
P1 | 0.56213 (6) | 0.43590 (8) | 0.18218 (5) | 0.0225 (2) | |
P2 | 0.36674 (6) | 0.22381 (8) | 0.30709 (5) | 0.0219 (2) | |
P3 | 0.32268 (6) | 0.22050 (8) | 0.04475 (5) | 0.0232 (2) | |
N1 | 0.48872 (19) | 0.3428 (2) | 0.31697 (16) | 0.0256 (8) | |
N2 | 0.27172 (18) | 0.1634 (2) | 0.15217 (15) | 0.0205 (7) | |
N3 | 0.50364 (18) | 0.3669 (2) | 0.06687 (15) | 0.0227 (7) | |
C1 | 0.5448 (2) | 0.3946 (4) | 0.3488 (2) | 0.0337 (11) | |
H1 | 0.5813 | 0.4174 | 0.3274 | 0.040* | |
C2 | 0.5504 (3) | 0.4156 (3) | 0.4114 (2) | 0.0353 (11) | |
H2 | 0.5905 | 0.4503 | 0.4318 | 0.042* | |
C3 | 0.4964 (3) | 0.3847 (4) | 0.4431 (2) | 0.0400 (12) | |
H3 | 0.4987 | 0.3989 | 0.4852 | 0.048* | |
C4 | 0.4383 (3) | 0.3316 (3) | 0.4111 (2) | 0.0318 (10) | |
H4 | 0.4005 | 0.3110 | 0.4316 | 0.038* | |
C5 | 0.4364 (2) | 0.3093 (3) | 0.34875 (19) | 0.0252 (9) | |
C6 | 0.3929 (2) | 0.0936 (3) | 0.3425 (2) | 0.0280 (10) | |
C7 | 0.4603 (3) | 0.0745 (4) | 0.3711 (4) | 0.079 (2) | |
H7 | 0.4939 | 0.1295 | 0.3747 | 0.095* | |
C8 | 0.4792 (4) | −0.0273 (4) | 0.3950 (4) | 0.105 (3) | |
H8 | 0.5250 | −0.0394 | 0.4155 | 0.126* | |
C9 | 0.4308 (3) | −0.1084 (4) | 0.3885 (3) | 0.0566 (16) | |
H9 | 0.4432 | −0.1760 | 0.4049 | 0.068* | |
C10 | 0.3643 (3) | −0.0907 (4) | 0.3581 (3) | 0.0462 (14) | |
H10 | 0.3314 | −0.1465 | 0.3524 | 0.055* | |
C11 | 0.3459 (3) | 0.0100 (3) | 0.3359 (2) | 0.0422 (13) | |
H11 | 0.3000 | 0.0216 | 0.3157 | 0.051* | |
C12 | 0.2869 (2) | 0.2630 (3) | 0.33949 (19) | 0.0262 (9) | |
C13 | 0.2720 (2) | 0.2301 (3) | 0.3975 (2) | 0.0328 (10) | |
H13 | 0.3021 | 0.1819 | 0.4210 | 0.039* | |
C14 | 0.2120 (3) | 0.2693 (4) | 0.4201 (2) | 0.0447 (13) | |
H14 | 0.2022 | 0.2475 | 0.4588 | 0.054* | |
C15 | 0.1665 (3) | 0.3410 (4) | 0.3851 (3) | 0.0471 (13) | |
H15 | 0.1271 | 0.3686 | 0.4009 | 0.056* | |
C16 | 0.1801 (3) | 0.3707 (4) | 0.3274 (3) | 0.0452 (13) | |
H16 | 0.1486 | 0.4165 | 0.3034 | 0.054* | |
C17 | 0.2399 (2) | 0.3336 (3) | 0.3043 (2) | 0.0317 (10) | |
H17 | 0.2490 | 0.3556 | 0.2653 | 0.038* | |
C18 | 0.2225 (2) | 0.1242 (3) | 0.1846 (2) | 0.0294 (10) | |
H18 | 0.2353 | 0.1157 | 0.2271 | 0.035* | |
C19 | 0.1540 (2) | 0.0953 (3) | 0.1595 (2) | 0.0315 (10) | |
H19 | 0.1226 | 0.0644 | 0.1836 | 0.038* | |
C20 | 0.1340 (2) | 0.1143 (3) | 0.0968 (2) | 0.0329 (10) | |
H20 | 0.0878 | 0.0993 | 0.0781 | 0.040* | |
C21 | 0.1834 (2) | 0.1557 (3) | 0.0626 (2) | 0.0281 (10) | |
H21 | 0.1705 | 0.1691 | 0.0205 | 0.034* | |
C22 | 0.2523 (2) | 0.1774 (3) | 0.09051 (18) | 0.0214 (9) | |
C23 | 0.2696 (2) | 0.2998 (3) | −0.0158 (2) | 0.0273 (9) | |
C24 | 0.2359 (3) | 0.3921 (3) | 0.0017 (2) | 0.0362 (11) | |
H24 | 0.2399 | 0.4104 | 0.0435 | 0.043* | |
C25 | 0.1965 (3) | 0.4572 (4) | −0.0423 (3) | 0.0482 (14) | |
H25 | 0.1739 | 0.5184 | −0.0301 | 0.058* | |
C26 | 0.1912 (3) | 0.4302 (4) | −0.1040 (3) | 0.0540 (15) | |
H26 | 0.1654 | 0.4741 | −0.1336 | 0.065* | |
C27 | 0.2233 (3) | 0.3395 (5) | −0.1224 (2) | 0.0585 (16) | |
H27 | 0.2189 | 0.3217 | −0.1642 | 0.070* | |
C28 | 0.2626 (3) | 0.2741 (4) | −0.0784 (2) | 0.0410 (12) | |
H28 | 0.2843 | 0.2124 | −0.0910 | 0.049* | |
C29 | 0.3413 (2) | 0.0977 (3) | 0.00340 (19) | 0.0264 (9) | |
C30 | 0.4084 (3) | 0.0880 (3) | −0.0128 (2) | 0.0354 (11) | |
H30 | 0.4430 | 0.1386 | 0.0013 | 0.043* | |
C31 | 0.4258 (3) | 0.0035 (4) | −0.0501 (2) | 0.0424 (12) | |
H31 | 0.4708 | 0.0000 | −0.0625 | 0.051* | |
C32 | 0.3758 (3) | −0.0742 (4) | −0.0683 (2) | 0.0382 (12) | |
H32 | 0.3872 | −0.1321 | −0.0921 | 0.046* | |
C33 | 0.3097 (3) | −0.0661 (4) | −0.0515 (2) | 0.0479 (14) | |
H33 | 0.2756 | −0.1182 | −0.0645 | 0.058* | |
C34 | 0.2921 (3) | 0.0185 (4) | −0.0152 (2) | 0.0439 (13) | |
H34 | 0.2468 | 0.0218 | −0.0033 | 0.053* | |
C35 | 0.5021 (3) | 0.3538 (3) | 0.0051 (2) | 0.0292 (10) | |
H35 | 0.4609 | 0.3258 | −0.0175 | 0.035* | |
C36 | 0.5582 (3) | 0.3796 (3) | −0.0262 (2) | 0.0334 (11) | |
H36 | 0.5550 | 0.3678 | −0.0686 | 0.040* | |
C37 | 0.6192 (3) | 0.4233 (3) | 0.0066 (2) | 0.0345 (11) | |
H37 | 0.6579 | 0.4413 | −0.0133 | 0.041* | |
C38 | 0.6215 (2) | 0.4398 (3) | 0.0695 (2) | 0.0301 (10) | |
H38 | 0.6620 | 0.4696 | 0.0924 | 0.036* | |
C39 | 0.5634 (2) | 0.4117 (3) | 0.09875 (19) | 0.0235 (9) | |
C40 | 0.6570 (2) | 0.4268 (3) | 0.21294 (19) | 0.0258 (9) | |
C41 | 0.6956 (3) | 0.3361 (4) | 0.2024 (2) | 0.0454 (13) | |
H41 | 0.6728 | 0.2790 | 0.1802 | 0.054* | |
C42 | 0.7668 (3) | 0.3291 (4) | 0.2240 (3) | 0.0523 (15) | |
H42 | 0.7928 | 0.2695 | 0.2145 | 0.063* | |
C43 | 0.7999 (3) | 0.4111 (5) | 0.2601 (3) | 0.0573 (16) | |
H43 | 0.8482 | 0.4065 | 0.2753 | 0.069* | |
C44 | 0.7617 (3) | 0.4977 (4) | 0.2731 (3) | 0.0546 (15) | |
H44 | 0.7839 | 0.5522 | 0.2980 | 0.066* | |
C45 | 0.6904 (3) | 0.5066 (4) | 0.2500 (2) | 0.0389 (11) | |
H45 | 0.6648 | 0.5668 | 0.2594 | 0.047* | |
C46 | 0.5447 (2) | 0.5804 (3) | 0.1873 (2) | 0.0263 (9) | |
C47 | 0.5723 (3) | 0.6567 (3) | 0.1503 (2) | 0.0353 (11) | |
H47 | 0.6007 | 0.6351 | 0.1210 | 0.042* | |
C48 | 0.5577 (3) | 0.7639 (3) | 0.1571 (2) | 0.0437 (13) | |
H48 | 0.5756 | 0.8145 | 0.1318 | 0.052* | |
C49 | 0.5170 (3) | 0.7969 (4) | 0.2007 (3) | 0.0452 (13) | |
H49 | 0.5070 | 0.8696 | 0.2045 | 0.054* | |
C50 | 0.4906 (3) | 0.7232 (4) | 0.2391 (3) | 0.0465 (13) | |
H50 | 0.4639 | 0.7457 | 0.2695 | 0.056* | |
C51 | 0.5048 (2) | 0.6149 (3) | 0.2315 (2) | 0.0336 (11) | |
H51 | 0.4869 | 0.5646 | 0.2569 | 0.040* | |
P4 | 0.88084 (7) | 0.22006 (9) | 0.08383 (6) | 0.0344 (3) | |
F1 | 0.90245 (17) | 0.3067 (2) | 0.13641 (13) | 0.0530 (8) | |
F2 | 0.85547 (18) | 0.1395 (2) | 0.13312 (13) | 0.0532 (8) | |
F3 | 0.95930 (16) | 0.1698 (2) | 0.09602 (14) | 0.0530 (8) | |
F4 | 0.85893 (15) | 0.13212 (19) | 0.03046 (12) | 0.0420 (7) | |
F5 | 0.90578 (17) | 0.2993 (2) | 0.03318 (13) | 0.0506 (8) | |
F6 | 0.80253 (16) | 0.2699 (2) | 0.07082 (15) | 0.0530 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I1 | 0.03098 (18) | 0.02678 (14) | 0.03441 (17) | 0.00432 (12) | 0.01101 (13) | −0.00115 (12) |
I2 | 0.02629 (16) | 0.02566 (14) | 0.02779 (16) | 0.00023 (11) | 0.00690 (12) | −0.00261 (11) |
Cu1 | 0.0313 (3) | 0.0369 (3) | 0.0241 (3) | −0.0117 (2) | 0.0103 (2) | −0.0021 (2) |
Cu2 | 0.0249 (3) | 0.0350 (3) | 0.0218 (3) | −0.0050 (2) | 0.0052 (2) | −0.0020 (2) |
Cu3 | 0.0234 (3) | 0.0318 (3) | 0.0254 (3) | −0.0065 (2) | 0.0074 (2) | −0.0036 (2) |
P1 | 0.0219 (6) | 0.0266 (5) | 0.0203 (5) | −0.0043 (4) | 0.0071 (5) | −0.0020 (4) |
P2 | 0.0217 (6) | 0.0244 (5) | 0.0205 (5) | −0.0015 (4) | 0.0058 (4) | 0.0007 (4) |
P3 | 0.0225 (6) | 0.0272 (5) | 0.0205 (5) | −0.0035 (4) | 0.0055 (5) | −0.0017 (4) |
N1 | 0.025 (2) | 0.0279 (17) | 0.0243 (19) | −0.0078 (15) | 0.0059 (16) | 0.0005 (15) |
N2 | 0.0209 (19) | 0.0196 (16) | 0.0219 (18) | −0.0021 (13) | 0.0063 (15) | −0.0030 (14) |
N3 | 0.022 (2) | 0.0260 (16) | 0.0202 (18) | −0.0037 (14) | 0.0055 (15) | −0.0029 (14) |
C1 | 0.028 (3) | 0.045 (2) | 0.028 (2) | −0.015 (2) | 0.001 (2) | 0.002 (2) |
C2 | 0.042 (3) | 0.033 (2) | 0.028 (2) | −0.011 (2) | −0.005 (2) | 0.004 (2) |
C3 | 0.047 (3) | 0.050 (3) | 0.022 (2) | −0.010 (2) | 0.001 (2) | −0.008 (2) |
C4 | 0.033 (3) | 0.041 (2) | 0.022 (2) | −0.008 (2) | 0.006 (2) | −0.004 (2) |
C5 | 0.026 (2) | 0.026 (2) | 0.025 (2) | 0.0066 (17) | 0.0036 (18) | 0.0038 (18) |
C6 | 0.032 (3) | 0.022 (2) | 0.033 (2) | −0.0004 (18) | 0.012 (2) | 0.0032 (19) |
C7 | 0.036 (4) | 0.027 (3) | 0.165 (8) | 0.000 (2) | −0.022 (4) | 0.016 (3) |
C8 | 0.045 (4) | 0.040 (3) | 0.213 (10) | 0.001 (3) | −0.040 (5) | 0.031 (4) |
C9 | 0.048 (4) | 0.024 (2) | 0.096 (5) | 0.003 (2) | 0.005 (3) | 0.009 (3) |
C10 | 0.050 (4) | 0.029 (2) | 0.058 (4) | −0.013 (2) | 0.002 (3) | 0.003 (2) |
C11 | 0.032 (3) | 0.038 (3) | 0.052 (3) | −0.010 (2) | −0.011 (2) | 0.009 (2) |
C12 | 0.028 (3) | 0.028 (2) | 0.025 (2) | −0.0013 (18) | 0.0096 (19) | −0.0011 (18) |
C13 | 0.031 (3) | 0.037 (2) | 0.032 (3) | −0.003 (2) | 0.009 (2) | 0.004 (2) |
C14 | 0.035 (3) | 0.062 (3) | 0.042 (3) | −0.005 (3) | 0.021 (2) | −0.009 (3) |
C15 | 0.032 (3) | 0.060 (3) | 0.054 (3) | 0.003 (2) | 0.021 (3) | −0.009 (3) |
C16 | 0.030 (3) | 0.046 (3) | 0.061 (4) | 0.008 (2) | 0.010 (3) | 0.002 (3) |
C17 | 0.027 (3) | 0.034 (2) | 0.036 (3) | 0.0002 (19) | 0.007 (2) | 0.004 (2) |
C18 | 0.031 (3) | 0.030 (2) | 0.028 (2) | −0.0075 (19) | 0.005 (2) | 0.0002 (19) |
C19 | 0.029 (3) | 0.034 (2) | 0.034 (3) | −0.0071 (19) | 0.010 (2) | 0.002 (2) |
C20 | 0.023 (3) | 0.039 (2) | 0.036 (3) | −0.0085 (19) | 0.001 (2) | −0.002 (2) |
C21 | 0.023 (2) | 0.037 (2) | 0.024 (2) | −0.0053 (18) | 0.0014 (19) | −0.0009 (19) |
C22 | 0.022 (2) | 0.0223 (19) | 0.021 (2) | −0.0038 (16) | 0.0060 (17) | −0.0021 (17) |
C23 | 0.022 (2) | 0.032 (2) | 0.028 (2) | −0.0049 (18) | 0.0042 (19) | 0.0035 (19) |
C24 | 0.039 (3) | 0.034 (2) | 0.035 (3) | 0.001 (2) | 0.003 (2) | 0.002 (2) |
C25 | 0.047 (4) | 0.040 (3) | 0.058 (4) | 0.005 (2) | 0.012 (3) | 0.013 (3) |
C26 | 0.046 (4) | 0.066 (3) | 0.048 (3) | 0.006 (3) | 0.000 (3) | 0.030 (3) |
C27 | 0.062 (4) | 0.084 (4) | 0.028 (3) | 0.012 (3) | 0.002 (3) | 0.013 (3) |
C28 | 0.041 (3) | 0.057 (3) | 0.026 (2) | 0.003 (2) | 0.009 (2) | 0.002 (2) |
C29 | 0.033 (3) | 0.027 (2) | 0.021 (2) | −0.0041 (18) | 0.0107 (19) | −0.0007 (18) |
C30 | 0.033 (3) | 0.028 (2) | 0.046 (3) | −0.0057 (19) | 0.009 (2) | −0.003 (2) |
C31 | 0.038 (3) | 0.045 (3) | 0.048 (3) | 0.000 (2) | 0.017 (2) | −0.010 (2) |
C32 | 0.044 (3) | 0.038 (2) | 0.034 (3) | 0.001 (2) | 0.011 (2) | −0.016 (2) |
C33 | 0.051 (4) | 0.047 (3) | 0.050 (3) | −0.019 (3) | 0.021 (3) | −0.024 (3) |
C34 | 0.034 (3) | 0.049 (3) | 0.053 (3) | −0.012 (2) | 0.022 (3) | −0.013 (3) |
C35 | 0.030 (3) | 0.033 (2) | 0.025 (2) | −0.0078 (19) | 0.0048 (19) | −0.0057 (19) |
C36 | 0.037 (3) | 0.040 (2) | 0.025 (2) | −0.002 (2) | 0.010 (2) | −0.002 (2) |
C37 | 0.032 (3) | 0.044 (2) | 0.031 (3) | −0.002 (2) | 0.015 (2) | 0.000 (2) |
C38 | 0.029 (3) | 0.038 (2) | 0.027 (2) | −0.0092 (19) | 0.013 (2) | −0.007 (2) |
C39 | 0.025 (2) | 0.0225 (19) | 0.024 (2) | −0.0047 (17) | 0.0062 (18) | −0.0014 (18) |
C40 | 0.020 (2) | 0.034 (2) | 0.024 (2) | 0.0014 (18) | 0.0056 (18) | 0.0045 (19) |
C41 | 0.041 (3) | 0.047 (3) | 0.046 (3) | 0.008 (2) | 0.002 (3) | −0.002 (2) |
C42 | 0.044 (4) | 0.061 (3) | 0.052 (3) | 0.029 (3) | 0.008 (3) | 0.009 (3) |
C43 | 0.026 (3) | 0.085 (4) | 0.058 (4) | 0.006 (3) | −0.005 (3) | 0.021 (3) |
C44 | 0.038 (3) | 0.061 (3) | 0.059 (4) | −0.008 (3) | −0.016 (3) | −0.004 (3) |
C45 | 0.029 (3) | 0.049 (3) | 0.037 (3) | −0.002 (2) | −0.001 (2) | −0.007 (2) |
C46 | 0.022 (2) | 0.028 (2) | 0.028 (2) | −0.0027 (17) | 0.0009 (19) | −0.0016 (18) |
C47 | 0.037 (3) | 0.039 (3) | 0.030 (2) | −0.011 (2) | 0.006 (2) | −0.001 (2) |
C48 | 0.059 (4) | 0.030 (2) | 0.040 (3) | −0.011 (2) | −0.001 (3) | 0.008 (2) |
C49 | 0.039 (3) | 0.028 (2) | 0.064 (4) | −0.002 (2) | −0.009 (3) | −0.005 (2) |
C50 | 0.032 (3) | 0.043 (3) | 0.066 (4) | −0.003 (2) | 0.008 (3) | −0.017 (3) |
C51 | 0.030 (3) | 0.031 (2) | 0.041 (3) | −0.0046 (19) | 0.011 (2) | −0.009 (2) |
P4 | 0.0352 (7) | 0.0392 (6) | 0.0303 (6) | −0.0044 (5) | 0.0094 (6) | −0.0004 (5) |
F1 | 0.057 (2) | 0.0627 (17) | 0.0393 (17) | −0.0068 (15) | 0.0080 (15) | −0.0192 (14) |
F2 | 0.062 (2) | 0.0599 (17) | 0.0415 (17) | −0.0063 (15) | 0.0214 (15) | 0.0152 (14) |
F3 | 0.0327 (18) | 0.0619 (17) | 0.065 (2) | 0.0025 (14) | 0.0087 (15) | −0.0056 (16) |
F4 | 0.0499 (19) | 0.0396 (14) | 0.0375 (15) | −0.0095 (13) | 0.0094 (14) | −0.0051 (12) |
F5 | 0.067 (2) | 0.0463 (15) | 0.0409 (16) | −0.0191 (15) | 0.0147 (15) | 0.0022 (13) |
F6 | 0.0389 (18) | 0.0464 (15) | 0.072 (2) | 0.0015 (13) | 0.0030 (16) | −0.0052 (15) |
Geometric parameters (Å, º) top
Cu1—I1 | 2.6561 (6) | C19—C20 | 1.385 (6) |
Cu2—I1 | 2.6810 (6) | C20—H20 | 0.9300 |
Cu3—I1 | 2.7889 (6) | C20—C21 | 1.373 (6) |
Cu1—I2 | 2.8616 (7) | C21—H21 | 0.9300 |
Cu2—I2 | 2.7453 (6) | C21—C22 | 1.388 (6) |
Cu3—I2 | 2.6807 (6) | C23—C24 | 1.392 (6) |
Cu1—N1 | 2.040 (3) | C23—C28 | 1.388 (6) |
Cu2—N2 | 2.048 (3) | C24—H24 | 0.9300 |
Cu3—N3 | 2.070 (3) | C24—C25 | 1.390 (7) |
Cu1—P1 | 2.2238 (11) | C25—H25 | 0.9300 |
Cu2—P2 | 2.2418 (11) | C25—C26 | 1.377 (8) |
Cu3—P3 | 2.2669 (12) | C26—H26 | 0.9300 |
Cu1—Cu2 | 2.6711 (7) | C26—C27 | 1.367 (8) |
Cu1—Cu3 | 2.7893 (8) | C27—H27 | 0.9300 |
Cu2—Cu3 | 2.7433 (7) | C27—C28 | 1.392 (7) |
P1—C39 | 1.845 (4) | C28—H28 | 0.9300 |
P1—C40 | 1.831 (4) | C29—C30 | 1.370 (6) |
P1—C46 | 1.833 (4) | C29—C34 | 1.378 (6) |
P2—C5 | 1.832 (4) | C30—H30 | 0.9300 |
P2—C6 | 1.832 (4) | C30—C31 | 1.395 (6) |
P2—C12 | 1.822 (4) | C31—H31 | 0.9300 |
P3—C22 | 1.851 (4) | C31—C32 | 1.372 (7) |
P3—C23 | 1.831 (4) | C32—H32 | 0.9300 |
P3—C29 | 1.832 (4) | C32—C33 | 1.357 (7) |
N1—C1 | 1.348 (5) | C33—H33 | 0.9300 |
N1—C5 | 1.352 (5) | C33—C34 | 1.384 (6) |
N2—C18 | 1.338 (5) | C34—H34 | 0.9300 |
N2—C22 | 1.353 (5) | C35—H35 | 0.9300 |
N3—C35 | 1.351 (5) | C35—C36 | 1.377 (6) |
N3—C39 | 1.361 (5) | C36—H36 | 0.9300 |
C1—H1 | 0.9300 | C36—C37 | 1.383 (6) |
C1—C2 | 1.378 (6) | C37—H37 | 0.9300 |
C2—H2 | 0.9300 | C37—C38 | 1.379 (6) |
C2—C3 | 1.366 (7) | C38—H38 | 0.9300 |
C3—H3 | 0.9300 | C38—C39 | 1.391 (6) |
C3—C4 | 1.385 (6) | C40—C41 | 1.381 (6) |
C4—H4 | 0.9300 | C40—C45 | 1.377 (6) |
C4—C5 | 1.382 (6) | C41—H41 | 0.9300 |
C6—C7 | 1.360 (7) | C41—C42 | 1.367 (7) |
C6—C11 | 1.363 (6) | C42—H42 | 0.9300 |
C7—H7 | 0.9300 | C42—C43 | 1.383 (8) |
C7—C8 | 1.397 (7) | C43—H43 | 0.9300 |
C8—H8 | 0.9300 | C43—C44 | 1.350 (8) |
C8—C9 | 1.357 (8) | C44—H44 | 0.9300 |
C9—H9 | 0.9300 | C44—C45 | 1.378 (7) |
C9—C10 | 1.356 (7) | C45—H45 | 0.9300 |
C10—H10 | 0.9300 | C46—C47 | 1.393 (6) |
C10—C11 | 1.370 (6) | C46—C51 | 1.373 (6) |
C11—H11 | 0.9300 | C47—H47 | 0.9300 |
C12—C13 | 1.393 (6) | C47—C48 | 1.375 (6) |
C12—C17 | 1.399 (6) | C48—H48 | 0.9300 |
C13—H13 | 0.9300 | C48—C49 | 1.367 (7) |
C13—C14 | 1.386 (6) | C49—H49 | 0.9300 |
C14—H14 | 0.9300 | C49—C50 | 1.380 (7) |
C14—C15 | 1.391 (7) | C50—H50 | 0.9300 |
C15—H15 | 0.9300 | C50—C51 | 1.388 (6) |
C15—C16 | 1.369 (7) | C51—H51 | 0.9300 |
C16—H16 | 0.9300 | P4—F1 | 1.584 (3) |
C16—C17 | 1.382 (7) | P4—F2 | 1.591 (3) |
C17—H17 | 0.9300 | P4—F3 | 1.599 (3) |
C18—H18 | 0.9300 | P4—F4 | 1.608 (3) |
C18—C19 | 1.383 (6) | P4—F5 | 1.599 (3) |
C19—H19 | 0.9300 | P4—F6 | 1.595 (3) |
| | | |
I1—Cu1—I2 | 108.10 (2) | C16—C15—H15 | 120.2 |
I1—Cu2—I2 | 110.866 (19) | C15—C16—H16 | 119.6 |
I2—Cu3—I1 | 109.551 (19) | C15—C16—C17 | 120.8 (5) |
P1—Cu1—I1 | 111.66 (3) | C17—C16—H16 | 119.6 |
P1—Cu1—I2 | 98.28 (3) | C12—C17—H17 | 120.0 |
P2—Cu2—I1 | 106.05 (3) | C16—C17—C12 | 120.0 (4) |
P2—Cu2—I2 | 105.96 (3) | C16—C17—H17 | 120.0 |
P3—Cu3—I1 | 104.13 (3) | N2—C18—H18 | 117.6 |
P3—Cu3—I2 | 102.97 (3) | N2—C18—C19 | 124.7 (4) |
N1—Cu1—I1 | 115.08 (9) | C19—C18—H18 | 117.6 |
N1—Cu1—I2 | 106.29 (10) | C18—C19—H19 | 121.4 |
N2—Cu2—I1 | 111.75 (9) | C18—C19—C20 | 117.2 (4) |
N2—Cu2—I2 | 104.30 (9) | C20—C19—H19 | 121.4 |
N3—Cu3—I1 | 102.70 (9) | C19—C20—H20 | 120.5 |
N3—Cu3—I2 | 111.61 (9) | C21—C20—C19 | 119.1 (4) |
N1—Cu1—P1 | 115.59 (10) | C21—C20—H20 | 120.5 |
N2—Cu2—P2 | 117.75 (10) | C20—C21—H21 | 119.8 |
N3—Cu3—P3 | 125.14 (10) | C20—C21—C22 | 120.3 (4) |
Cu1—I1—Cu2 | 60.062 (17) | C22—C21—H21 | 119.8 |
Cu1—I1—Cu3 | 61.574 (17) | N2—C22—P3 | 117.1 (3) |
Cu2—I1—Cu3 | 60.163 (16) | N2—C22—C21 | 121.2 (4) |
Cu2—I2—Cu1 | 56.855 (16) | C21—C22—P3 | 121.6 (3) |
Cu3—I2—Cu1 | 60.330 (17) | C24—C23—P3 | 118.2 (3) |
Cu3—I2—Cu2 | 60.726 (16) | C28—C23—P3 | 123.4 (3) |
I1—Cu1—Cu2 | 60.432 (17) | C28—C23—C24 | 118.3 (4) |
I1—Cu1—Cu3 | 61.557 (16) | C23—C24—H24 | 119.5 |
Cu2—Cu1—I2 | 59.377 (17) | C25—C24—C23 | 120.9 (4) |
Cu2—Cu1—Cu3 | 60.270 (19) | C25—C24—H24 | 119.5 |
Cu3—Cu1—I2 | 56.619 (17) | C24—C25—H25 | 120.3 |
P1—Cu1—Cu2 | 146.51 (4) | C26—C25—C24 | 119.3 (5) |
P1—Cu1—Cu3 | 86.92 (3) | C26—C25—H25 | 120.3 |
N1—Cu1—Cu2 | 95.64 (10) | C25—C26—H26 | 119.6 |
N1—Cu1—Cu3 | 154.79 (10) | C27—C26—C25 | 120.9 (5) |
I1—Cu2—Cu3 | 61.869 (17) | C27—C26—H26 | 119.6 |
Cu1—Cu2—I1 | 59.506 (17) | C26—C27—H27 | 120.1 |
Cu1—Cu2—I2 | 63.768 (17) | C26—C27—C28 | 119.8 (5) |
Cu1—Cu2—Cu3 | 62.001 (19) | C28—C27—H27 | 120.1 |
Cu3—Cu2—I2 | 58.472 (15) | C23—C28—C27 | 120.7 (5) |
P2—Cu2—Cu1 | 85.95 (3) | C23—C28—H28 | 119.7 |
P2—Cu2—Cu3 | 147.78 (4) | C27—C28—H28 | 119.7 |
N2—Cu2—Cu1 | 156.17 (9) | C30—C29—P3 | 116.7 (3) |
N2—Cu2—Cu3 | 94.19 (9) | C30—C29—C34 | 118.3 (4) |
I1—Cu3—Cu1 | 56.868 (16) | C34—C29—P3 | 124.9 (4) |
I2—Cu3—Cu1 | 63.051 (17) | C29—C30—H30 | 119.4 |
I2—Cu3—Cu2 | 60.802 (16) | C29—C30—C31 | 121.3 (4) |
Cu2—Cu3—I1 | 57.968 (16) | C31—C30—H30 | 119.4 |
Cu2—Cu3—Cu1 | 57.730 (18) | C30—C31—H31 | 120.3 |
P3—Cu3—Cu1 | 143.66 (4) | C32—C31—C30 | 119.3 (5) |
P3—Cu3—Cu2 | 85.99 (3) | C32—C31—H31 | 120.3 |
N3—Cu3—I1 | 102.70 (9) | C31—C32—H32 | 120.2 |
N3—Cu3—I2 | 111.61 (9) | C33—C32—C31 | 119.6 (4) |
N3—Cu3—Cu1 | 90.73 (9) | C33—C32—H32 | 120.2 |
N3—Cu3—Cu2 | 148.12 (10) | C32—C33—H33 | 119.5 |
C39—P1—Cu1 | 113.56 (13) | C32—C33—C34 | 121.0 (5) |
C40—P1—Cu1 | 119.18 (13) | C34—C33—H33 | 119.5 |
C40—P1—C39 | 101.75 (19) | C29—C34—C33 | 120.3 (5) |
C40—P1—C46 | 102.38 (19) | C29—C34—H34 | 119.9 |
C46—P1—Cu1 | 113.82 (15) | C33—C34—H34 | 119.9 |
C46—P1—C39 | 104.29 (18) | N3—C35—H35 | 118.2 |
C5—P2—Cu2 | 114.76 (14) | N3—C35—C36 | 123.6 (4) |
C6—P2—Cu2 | 114.58 (14) | C36—C35—H35 | 118.2 |
C6—P2—C5 | 99.85 (19) | C35—C36—H36 | 120.6 |
C12—P2—Cu2 | 116.94 (14) | C35—C36—C37 | 118.8 (4) |
C12—P2—C5 | 103.38 (19) | C37—C36—H36 | 120.6 |
C12—P2—C6 | 105.31 (19) | C36—C37—H37 | 120.6 |
C22—P3—Cu3 | 113.84 (13) | C38—C37—C36 | 118.7 (4) |
C23—P3—Cu3 | 118.35 (13) | C38—C37—H37 | 120.6 |
C23—P3—C22 | 100.37 (19) | C37—C38—H38 | 120.0 |
C23—P3—C29 | 102.65 (19) | C37—C38—C39 | 120.0 (4) |
C29—P3—Cu3 | 116.24 (15) | C39—C38—H38 | 120.0 |
C29—P3—C22 | 103.05 (18) | N3—C39—P1 | 116.5 (3) |
C1—N1—Cu1 | 117.5 (3) | N3—C39—C38 | 121.6 (4) |
C1—N1—C5 | 117.7 (4) | C38—C39—P1 | 122.0 (3) |
C5—N1—Cu1 | 124.5 (3) | C41—C40—P1 | 120.3 (4) |
C18—N2—Cu2 | 115.6 (3) | C45—C40—P1 | 121.1 (3) |
C18—N2—C22 | 117.3 (4) | C45—C40—C41 | 118.5 (4) |
C22—N2—Cu2 | 125.5 (3) | C40—C41—H41 | 119.6 |
C35—N3—Cu3 | 114.3 (3) | C42—C41—C40 | 120.9 (5) |
C35—N3—C39 | 117.3 (4) | C42—C41—H41 | 119.6 |
C39—N3—Cu3 | 128.1 (3) | C41—C42—H42 | 120.1 |
N1—C1—H1 | 118.4 | C41—C42—C43 | 119.7 (5) |
N1—C1—C2 | 123.1 (4) | C43—C42—H42 | 120.1 |
C2—C1—H1 | 118.4 | C42—C43—H43 | 120.2 |
C1—C2—H2 | 120.5 | C44—C43—C42 | 119.7 (5) |
C3—C2—C1 | 119.1 (4) | C44—C43—H43 | 120.2 |
C3—C2—H2 | 120.5 | C43—C44—H44 | 119.6 |
C2—C3—H3 | 120.7 | C43—C44—C45 | 120.8 (5) |
C2—C3—C4 | 118.6 (4) | C45—C44—H44 | 119.6 |
C4—C3—H3 | 120.7 | C40—C45—C44 | 120.2 (5) |
C3—C4—H4 | 120.0 | C40—C45—H45 | 119.9 |
C5—C4—C3 | 120.0 (4) | C44—C45—H45 | 119.9 |
C5—C4—H4 | 120.0 | C47—C46—P1 | 123.2 (3) |
N1—C5—P2 | 117.0 (3) | C51—C46—P1 | 118.1 (3) |
N1—C5—C4 | 121.4 (4) | C51—C46—C47 | 118.6 (4) |
C4—C5—P2 | 121.5 (3) | C46—C47—H47 | 119.9 |
C7—C6—P2 | 121.9 (3) | C48—C47—C46 | 120.1 (5) |
C7—C6—C11 | 118.2 (4) | C48—C47—H47 | 119.9 |
C11—C6—P2 | 119.7 (4) | C47—C48—H48 | 119.7 |
C6—C7—H7 | 119.9 | C49—C48—C47 | 120.5 (5) |
C6—C7—C8 | 120.3 (5) | C49—C48—H48 | 119.7 |
C8—C7—H7 | 119.9 | C48—C49—H49 | 119.7 |
C7—C8—H8 | 120.0 | C48—C49—C50 | 120.6 (4) |
C9—C8—C7 | 120.1 (6) | C50—C49—H49 | 119.7 |
C9—C8—H8 | 120.0 | C49—C50—H50 | 120.7 |
C8—C9—H9 | 120.1 | C49—C50—C51 | 118.6 (5) |
C10—C9—C8 | 119.8 (5) | C51—C50—H50 | 120.7 |
C10—C9—H9 | 120.1 | C46—C51—C50 | 121.5 (5) |
C9—C10—H10 | 120.2 | C46—C51—H51 | 119.3 |
C9—C10—C11 | 119.7 (5) | C50—C51—H51 | 119.3 |
C11—C10—H10 | 120.2 | F1—P4—F2 | 90.71 (16) |
C6—C11—C10 | 122.0 (5) | F1—P4—F3 | 90.30 (17) |
C6—C11—H11 | 119.0 | F1—P4—F4 | 180.0 (3) |
C10—C11—H11 | 119.0 | F1—P4—F5 | 90.46 (16) |
C13—C12—P2 | 123.8 (3) | F1—P4—F6 | 90.24 (17) |
C13—C12—C17 | 119.2 (4) | F2—P4—F3 | 90.14 (17) |
C17—C12—P2 | 117.0 (3) | F2—P4—F4 | 89.28 (15) |
C12—C13—H13 | 120.1 | F2—P4—F5 | 178.83 (17) |
C14—C13—C12 | 119.8 (4) | F2—P4—F6 | 90.24 (17) |
C14—C13—H13 | 120.1 | F3—P4—F4 | 89.67 (16) |
C13—C14—H14 | 119.8 | F3—P4—F5 | 89.93 (17) |
C13—C14—C15 | 120.4 (4) | F5—P4—F4 | 89.55 (14) |
C15—C14—H14 | 119.8 | F6—P4—F3 | 179.34 (19) |
C14—C15—H15 | 120.2 | F6—P4—F4 | 89.79 (16) |
C16—C15—C14 | 119.6 (5) | F6—P4—F5 | 89.67 (17) |
| | | |
Cu1—P1—C39—N3 | 22.6 (3) | C13—C12—C17—C16 | 0.7 (7) |
Cu1—P1—C39—C38 | −158.8 (3) | C13—C14—C15—C16 | 1.7 (8) |
Cu1—P1—C40—C41 | 70.3 (4) | C14—C15—C16—C17 | −2.5 (8) |
Cu1—P1—C40—C45 | −105.8 (4) | C15—C16—C17—C12 | 1.3 (7) |
Cu1—P1—C46—C47 | −161.0 (3) | C17—C12—C13—C14 | −1.4 (6) |
Cu1—P1—C46—C51 | 21.8 (4) | C18—N2—C22—P3 | −174.9 (3) |
Cu1—N1—C1—C2 | 173.6 (4) | C18—N2—C22—C21 | 2.3 (5) |
Cu1—N1—C5—P2 | 14.0 (4) | C18—C19—C20—C21 | 2.9 (6) |
Cu1—N1—C5—C4 | −170.8 (3) | C19—C20—C21—C22 | 0.3 (6) |
Cu2—P2—C5—N1 | −17.5 (3) | C20—C21—C22—P3 | 173.9 (3) |
Cu2—P2—C5—C4 | 167.4 (3) | C20—C21—C22—N2 | −3.1 (6) |
Cu2—P2—C6—C7 | 102.0 (5) | C22—P3—C23—C24 | 63.6 (4) |
Cu2—P2—C6—C11 | −72.5 (4) | C22—P3—C23—C28 | −117.9 (4) |
Cu2—P2—C12—C13 | 156.0 (3) | C22—P3—C29—C30 | −152.8 (4) |
Cu2—P2—C12—C17 | −26.5 (4) | C22—P3—C29—C34 | 30.8 (5) |
Cu2—N2—C18—C19 | 167.7 (3) | C22—N2—C18—C19 | 1.2 (6) |
Cu2—N2—C22—P3 | 20.1 (4) | C23—P3—C22—N2 | −148.7 (3) |
Cu2—N2—C22—C21 | −162.7 (3) | C23—P3—C22—C21 | 34.2 (4) |
Cu3—P3—C22—N2 | −21.2 (3) | C23—P3—C29—C30 | 103.2 (4) |
Cu3—P3—C22—C21 | 161.7 (3) | C23—P3—C29—C34 | −73.1 (4) |
Cu3—P3—C23—C24 | −60.9 (4) | C23—C24—C25—C26 | −0.5 (7) |
Cu3—P3—C23—C28 | 117.6 (4) | C24—C23—C28—C27 | 0.6 (7) |
Cu3—P3—C29—C30 | −27.6 (4) | C24—C25—C26—C27 | 1.0 (8) |
Cu3—P3—C29—C34 | 156.1 (4) | C25—C26—C27—C28 | −0.7 (9) |
Cu3—N3—C35—C36 | −171.3 (3) | C26—C27—C28—C23 | −0.1 (8) |
Cu3—N3—C39—P1 | −10.7 (4) | C28—C23—C24—C25 | −0.3 (7) |
Cu3—N3—C39—C38 | 170.7 (3) | C29—P3—C22—N2 | 105.6 (3) |
P1—C40—C41—C42 | 178.7 (4) | C29—P3—C22—C21 | −71.5 (4) |
P1—C40—C45—C44 | 179.4 (4) | C29—P3—C23—C24 | 169.6 (3) |
P1—C46—C47—C48 | −179.3 (4) | C29—P3—C23—C28 | −11.9 (4) |
P1—C46—C51—C50 | 178.6 (4) | C29—C30—C31—C32 | −3.3 (7) |
P2—C6—C7—C8 | −177.1 (6) | C30—C29—C34—C33 | −2.6 (7) |
P2—C6—C11—C10 | 175.9 (4) | C30—C31—C32—C33 | 2.1 (8) |
P2—C12—C13—C14 | 176.0 (3) | C31—C32—C33—C34 | −1.2 (8) |
P2—C12—C17—C16 | −176.9 (4) | C32—C33—C34—C29 | 1.5 (8) |
P3—C23—C24—C25 | 178.3 (4) | C34—C29—C30—C31 | 3.6 (7) |
P3—C23—C28—C27 | −177.9 (4) | C35—N3—C39—P1 | 176.6 (3) |
P3—C29—C30—C31 | −173.0 (4) | C35—N3—C39—C38 | −2.0 (6) |
P3—C29—C34—C33 | 173.7 (4) | C35—C36—C37—C38 | −0.2 (6) |
N1—C1—C2—C3 | −1.4 (7) | C36—C37—C38—C39 | 0.5 (6) |
N2—C18—C19—C20 | −3.8 (7) | C37—C38—C39—P1 | −177.9 (3) |
N3—C35—C36—C37 | −1.3 (7) | C37—C38—C39—N3 | 0.6 (6) |
C1—N1—C5—P2 | −172.1 (3) | C39—P1—C40—C41 | −55.4 (4) |
C1—N1—C5—C4 | 3.0 (6) | C39—P1—C40—C45 | 128.5 (4) |
C1—C2—C3—C4 | 1.1 (7) | C39—P1—C46—C47 | −36.7 (4) |
C2—C3—C4—C5 | 1.2 (7) | C39—P1—C46—C51 | 146.1 (4) |
C3—C4—C5—P2 | 171.6 (3) | C39—N3—C35—C36 | 2.3 (6) |
C3—C4—C5—N1 | −3.3 (6) | C40—P1—C39—N3 | 152.0 (3) |
C5—P2—C6—C7 | −21.2 (5) | C40—P1—C39—C38 | −29.5 (4) |
C5—P2—C6—C11 | 164.3 (4) | C40—P1—C46—C47 | 69.0 (4) |
C5—P2—C12—C13 | −76.8 (4) | C40—P1—C46—C51 | −108.2 (4) |
C5—P2—C12—C17 | 100.6 (3) | C40—C41—C42—C43 | 3.8 (8) |
C5—N1—C1—C2 | −0.7 (6) | C41—C40—C45—C44 | 3.2 (7) |
C6—P2—C5—N1 | 105.6 (3) | C41—C42—C43—C44 | −0.6 (9) |
C6—P2—C5—C4 | −69.6 (4) | C42—C43—C44—C45 | −1.2 (9) |
C6—P2—C12—C13 | 27.5 (4) | C43—C44—C45—C40 | −0.1 (8) |
C6—P2—C12—C17 | −155.0 (3) | C45—C40—C41—C42 | −5.1 (7) |
C6—C7—C8—C9 | 1.6 (14) | C46—P1—C39—N3 | −101.8 (3) |
C7—C6—C11—C10 | 1.2 (8) | C46—P1—C39—C38 | 76.7 (4) |
C7—C8—C9—C10 | 0.7 (13) | C46—P1—C40—C41 | −163.1 (4) |
C8—C9—C10—C11 | −2.0 (10) | C46—P1—C40—C45 | 20.8 (4) |
C9—C10—C11—C6 | 1.0 (9) | C46—C47—C48—C49 | 1.1 (8) |
C11—C6—C7—C8 | −2.5 (11) | C47—C46—C51—C50 | 1.3 (7) |
C12—P2—C5—N1 | −146.0 (3) | C47—C48—C49—C50 | 0.8 (8) |
C12—P2—C5—C4 | 38.9 (4) | C48—C49—C50—C51 | −1.6 (8) |
C12—P2—C6—C7 | −128.1 (5) | C49—C50—C51—C46 | 0.6 (7) |
C12—P2—C6—C11 | 57.4 (4) | C51—C46—C47—C48 | −2.1 (7) |
C12—C13—C14—C15 | 0.3 (7) | | |
The TD–DFT-calculated electronic absorption spectra focused on 10
low-lying energy transitions for (I) on its optimized geometry
(H is the HOMO and L is the LUMO). topTransition | Wavelength (nm) | Energy (103 cm-1) | Oscillator strength | Major contributions |
T1 | 384.2 | 26.1 | 0 | H-1→LUMO(+56%) |
S1 | 373.4 | 26.8 | 0.0080 | H-1→LUMO(+75%) |
S2 | 372.5 | 26.8 | 0.0108 | HOMO→LUMO(+66%) |
S3 | 369.1 | 27.1 | 0.0056 | H-1→L+1(+55%) |
S4 | 368.9 | 27.1 | 0.0057 | HOMO→L+1(+71%) |
S5 | 366.0 | 27.3 | 0.0023 | HOMO→L+2(+66%) |
S6 | 362.2 | 27.6 | 0.0049 | H-1→L+2(+90%) |
S7 | 355.9 | 28.1 | 0.0047 | H-2→LUMO(+82%) |
S8 | 353.5 | 28.3 | 0.0030 | H-2→L+1(+76%) |
S9 | 352.3 | 28.4 | 0.0003 | H-3→LUMO(+60%) |
S10 | 351.0 | 28.5 | 0.0016 | H-2→L+2(+80%) |