Chem. J. Chinese Universities ›› 2018, Vol. 39 ›› Issue (10): 2221.doi: 10.7503/cjcu20180465
• Physical Chemistry • Previous Articles Next Articles
LI Xiang, WANG Huiying, WANG Hongqiang, YE Jinting, QIU Yongqing*()
Received:
2018-06-27
Online:
2018-09-29
Published:
2018-09-29
Contact:
QIU Yongqing
E-mail:qiuyq466@nenu.edu.cn
Supported by:
CLC Number:
TrendMD:
LI Xiang,WANG Huiying,WANG Hongqiang,YE Jinting,QIU Yongqing. Theoretical Studies on the Second-order Nonlinear Optical Properties of RuⅡ/Ⅲ Complexes of Bipyridyl†[J]. Chem. J. Chinese Universities, 2018, 39(10): 2221.
Complex | d(Ru—N1)/ nm | d(Ru—N2)/ nm | d(Ru—N3)/ nm | d(Ru—N4)/ nm | d(Ru—N5)/ nm | d(Ru—N6)/ nm | ∠N4—Ru—N5/ (°) | ∠N5—Ru—N6/ (°) |
---|---|---|---|---|---|---|---|---|
1a | 0.21777 | 0.20924 | 0.20944 | 0.20901 | 0.21206 | 0.21142 | 85.12 | 77.60 |
1b | 0.21855 | 0.20870 | 0.20939 | 0.20973 | 0.21228 | 0.21253 | 83.38 | 77.22 |
2a | 0.21129 | 0.21158 | 0.21031 | 0.21012 | 0.21012 | 0.21030 | 89.22 | 77.93 |
2b | 0.21151 | 0.21146 | 0.21106 | 0.21035 | 0.21043 | 0.21105 | 88.55 | 77.86 |
3a | 0.21692 | 0.20917 | 0.20937 | 0.20922 | 0.21207 | 0.21142 | 84.97 | 77.55 |
3b | 0.21747 | 0.20863 | 0.20935 | 0.21007 | 0.21232 | 0.21272 | 83.12 | 77.22 |
4a | 0.21134 | 0.21133 | 0.21031 | 0.21013 | 0.21013 | 0.21031 | 89.28 | 77.95 |
4b | 0.21151 | 0.21150 | 0.21081 | 0.21070 | 0.21070 | 0.21082 | 86.75 | 77.93 |
Table 1 Selected bond distances and bond angles for complexes
Complex | d(Ru—N1)/ nm | d(Ru—N2)/ nm | d(Ru—N3)/ nm | d(Ru—N4)/ nm | d(Ru—N5)/ nm | d(Ru—N6)/ nm | ∠N4—Ru—N5/ (°) | ∠N5—Ru—N6/ (°) |
---|---|---|---|---|---|---|---|---|
1a | 0.21777 | 0.20924 | 0.20944 | 0.20901 | 0.21206 | 0.21142 | 85.12 | 77.60 |
1b | 0.21855 | 0.20870 | 0.20939 | 0.20973 | 0.21228 | 0.21253 | 83.38 | 77.22 |
2a | 0.21129 | 0.21158 | 0.21031 | 0.21012 | 0.21012 | 0.21030 | 89.22 | 77.93 |
2b | 0.21151 | 0.21146 | 0.21106 | 0.21035 | 0.21043 | 0.21105 | 88.55 | 77.86 |
3a | 0.21692 | 0.20917 | 0.20937 | 0.20922 | 0.21207 | 0.21142 | 84.97 | 77.55 |
3b | 0.21747 | 0.20863 | 0.20935 | 0.21007 | 0.21232 | 0.21272 | 83.12 | 77.22 |
4a | 0.21134 | 0.21133 | 0.21031 | 0.21013 | 0.21013 | 0.21031 | 89.28 | 77.95 |
4b | 0.21151 | 0.21150 | 0.21081 | 0.21070 | 0.21070 | 0.21082 | 86.75 | 77.93 |
Fig.3 UV-Vis spectra of the complexes along with electron density difference maps(EDDM) corresponding to the most intense electronic transitions(A) 1a; (B) 1b; (C) 2a; (D) 2b; (E) 3a; (F) 3b; (G) 4a; (H) 4b. fos: Oscillator strengths.
Complex | λ/nm | E/eV | fos | Major contributions* |
---|---|---|---|---|
1a | 563(546)[ | 2.20 | 0.0965 | H-1→L(60%), H-2→L(31%) |
408(390) [ | 3.03 | 0.1130 | H-2→L+2(29%), H-1→L+2(24%), H-1→L+4(22%), H-2→L+4(14%) | |
2a | 558(440) [ | 2.22 | 0.0310 | H-1→L(98%) |
421(395) [ | 2.95 | 0.1327 | H-2→L+3(40%), H-1→L+4(35%), H-2→L+2(17%) | |
3a | 493(520) [ | 2.52 | 0.1037 | H-1→L(64%), H-2→L(23%) |
413(420) [ | 3.00 | 0.1266 | H-2→L+1(46%), H-1→L+2(27%), H-1→L+1(16%) | |
4a | 422(452) [ | 2.94 | 0.1298 | H-2→L+2(47%), H-1→L+3(36%), H-2→L+1(14%) |
340(350) [ | 3.64 | 0.1797 | H-4→L(69%), H-3→L+4(24%) | |
1b | 461 | 2.69 | 0.1625 | βH→ βL+1(27%), αH→αL(26%), βH-1→βL+1(20%), αH-1→αL(19%) |
351 | 3.53 | 0.1133 | αH-9→αL(29%), βH-10→βL+1(29%) | |
2b | 387 | 3.20 | 0.1578 | βH-2→ βL+1(41%), αH-2→αL(37%) |
317 | 3.92 | 0.3253 | βH-1→βL+5(22%), αH-1→αL+4(19%) | |
3b | 420 | 2.95 | 0.0104 | βH-11→βL(87%) |
389 | 3.19 | 0.0046 | βH-14→βL(62%) | |
4b | 701 | 1.77 | 0.0030 | βH-3→βL(81%), βH-6→βL(13%) |
592 | 2.09 | 0.0073 | βH-7→ βL(80%), βH-5→ βL(15%) |
Table 2 Calculated spectroscopic data of all studied complexes
Complex | λ/nm | E/eV | fos | Major contributions* |
---|---|---|---|---|
1a | 563(546)[ | 2.20 | 0.0965 | H-1→L(60%), H-2→L(31%) |
408(390) [ | 3.03 | 0.1130 | H-2→L+2(29%), H-1→L+2(24%), H-1→L+4(22%), H-2→L+4(14%) | |
2a | 558(440) [ | 2.22 | 0.0310 | H-1→L(98%) |
421(395) [ | 2.95 | 0.1327 | H-2→L+3(40%), H-1→L+4(35%), H-2→L+2(17%) | |
3a | 493(520) [ | 2.52 | 0.1037 | H-1→L(64%), H-2→L(23%) |
413(420) [ | 3.00 | 0.1266 | H-2→L+1(46%), H-1→L+2(27%), H-1→L+1(16%) | |
4a | 422(452) [ | 2.94 | 0.1298 | H-2→L+2(47%), H-1→L+3(36%), H-2→L+1(14%) |
340(350) [ | 3.64 | 0.1797 | H-4→L(69%), H-3→L+4(24%) | |
1b | 461 | 2.69 | 0.1625 | βH→ βL+1(27%), αH→αL(26%), βH-1→βL+1(20%), αH-1→αL(19%) |
351 | 3.53 | 0.1133 | αH-9→αL(29%), βH-10→βL+1(29%) | |
2b | 387 | 3.20 | 0.1578 | βH-2→ βL+1(41%), αH-2→αL(37%) |
317 | 3.92 | 0.3253 | βH-1→βL+5(22%), αH-1→αL+4(19%) | |
3b | 420 | 2.95 | 0.0104 | βH-11→βL(87%) |
389 | 3.19 | 0.0046 | βH-14→βL(62%) | |
4b | 701 | 1.77 | 0.0030 | βH-3→βL(81%), βH-6→βL(13%) |
592 | 2.09 | 0.0073 | βH-7→ βL(80%), βH-5→ βL(15%) |
Complex | Method | βx/a. u. | βy/a. u. | βz/a. u. | βtot/a. u. |
---|---|---|---|---|---|
1a | CAM-B3LYP | 3348.38 | -189.06 | -1397.25 | 3633.14 |
ωB97XD | 3351.94 | -492.59 | -1380.73 | 3658.49 | |
1b | CAM-B3LYP | -46.18 | 3304.03 | -1239.64 | 3529.22 |
ωB97XD | 69.70 | 2995.24 | -1057.94 | 3177.36 | |
2a | CAM-B3LYP | 706.68 | -2659.16 | 168.53 | 2756.61 |
ωB97XD | 629.65 | -2639.39 | 147.26 | 2717.44 | |
2b | CAM-B3LYP | 67.53 | 878.76 | -4.56 | 881.37 |
ωB97XD | -18.38 | 673.47 | -206.74 | 704.72 | |
3a | CAM-B3LYP | -149.84 | -171.04 | -579.01 | 622.06 |
ωB97XD | 7.59 | -239.25 | -551.49 | 601.20 | |
3b | CAM-B3LYP | -789.04 | 2143.38 | -774.23 | 2411.66 |
ωB97XD | -721.11 | 1831.16 | -736.26 | 2101.25 | |
4a | CAM-B3LYP | -16.54 | 1372.57 | 8.84 | 1372.69 |
ωB97XD | -15.32 | 1135.35 | 6.40 | 1135.47 | |
4b | CAM-B3LYP | -96.98 | 3738.85 | 149.25 | 3743.09 |
ωB97XD | -20.99 | 3655.68 | 253.09 | 3664.49 |
Table 3 Individual components of first hyperpolarizabilities and total effective values
Complex | Method | βx/a. u. | βy/a. u. | βz/a. u. | βtot/a. u. |
---|---|---|---|---|---|
1a | CAM-B3LYP | 3348.38 | -189.06 | -1397.25 | 3633.14 |
ωB97XD | 3351.94 | -492.59 | -1380.73 | 3658.49 | |
1b | CAM-B3LYP | -46.18 | 3304.03 | -1239.64 | 3529.22 |
ωB97XD | 69.70 | 2995.24 | -1057.94 | 3177.36 | |
2a | CAM-B3LYP | 706.68 | -2659.16 | 168.53 | 2756.61 |
ωB97XD | 629.65 | -2639.39 | 147.26 | 2717.44 | |
2b | CAM-B3LYP | 67.53 | 878.76 | -4.56 | 881.37 |
ωB97XD | -18.38 | 673.47 | -206.74 | 704.72 | |
3a | CAM-B3LYP | -149.84 | -171.04 | -579.01 | 622.06 |
ωB97XD | 7.59 | -239.25 | -551.49 | 601.20 | |
3b | CAM-B3LYP | -789.04 | 2143.38 | -774.23 | 2411.66 |
ωB97XD | -721.11 | 1831.16 | -736.26 | 2101.25 | |
4a | CAM-B3LYP | -16.54 | 1372.57 | 8.84 | 1372.69 |
ωB97XD | -15.32 | 1135.35 | 6.40 | 1135.47 | |
4b | CAM-B3LYP | -96.98 | 3738.85 | 149.25 | 3743.09 |
ωB97XD | -20.99 | 3655.68 | 253.09 | 3664.49 |
λ/nm | Complex | βHRS | DR | ρ | ||
---|---|---|---|---|---|---|
1340 | 1a | 1971 | 4.052 | 3431.36 | 3648.75 | 1.06 |
2a | 2294 | 2.653 | 3156.94 | 5658.11 | 1.79 | |
3a | 945 | 1.672 | 586.81 | 2926.60 | 4.99 | |
4a | 996 | 1.575 | 415.97 | 3164.49 | 7.61 | |
1b | 1369 | 5.988 | 2687.59 | 1681.42 | 0.63 | |
2b | 263 | 1.632 | 144.69 | 824.15 | 5.70 | |
3b | 984 | 6.967 | 1995.84 | 929.46 | 0.47 | |
4b | 1118 | 6.595 | 2242.47 | 1176.88 | 0.52 | |
1460 | 1a | 1720 | 3.931 | 2958.42 | 3262.73 | 1.06 |
2a | 2080 | 2.595 | 2811.85 | 5192.71 | 1.85 | |
3a | 854 | 1.646 | 491.94 | 2664.96 | 5.42 | |
4a | 923 | 1.604 | 452.36 | 2909.57 | 6.43 | |
1b | 1225 | 6.003 | 2405.38 | 1498.92 | 0.62 | |
2b | 248 | 1.712 | 169.81 | 761.05 | 4.48 | |
3b | 868 | 6.948 | 1759.72 | 824.75 | 0.47 | |
4b | 1057 | 6.621 | 2122.31 | 1104.83 | 0.52 | |
1907 | 1a | 1323 | 3.677 | 2211.28 | 2640.79 | 1.19 |
2a | 1701 | 2.48 | 2211.21 | 4355.04 | 1.97 | |
3a | 704 | 1.618 | 366.37 | 2210.52 | 6.03 | |
4a | 792 | 1.679 | 501.08 | 2448.21 | 4.89 | |
1b | 1002 | 5.934 | 1962.49 | 1246.42 | 0.64 | |
2b | 223 | 1.963 | 216.13 | 643.79 | 2.98 | |
3b | 704 | 6.696 | 1417.76 | 721.08 | 0.51 | |
4b | 943 | 6.666 | 1896.26 | 973.62 | 0.51 |
Table 4 βHRS, βJ values, as well as the ρ and DR of all complexes calculated at the CAM-B3LYP/6-31G*/SDD level in acetonitrile, using wavelengths of 1340, 1460, and 1907 nm
λ/nm | Complex | βHRS | DR | ρ | ||
---|---|---|---|---|---|---|
1340 | 1a | 1971 | 4.052 | 3431.36 | 3648.75 | 1.06 |
2a | 2294 | 2.653 | 3156.94 | 5658.11 | 1.79 | |
3a | 945 | 1.672 | 586.81 | 2926.60 | 4.99 | |
4a | 996 | 1.575 | 415.97 | 3164.49 | 7.61 | |
1b | 1369 | 5.988 | 2687.59 | 1681.42 | 0.63 | |
2b | 263 | 1.632 | 144.69 | 824.15 | 5.70 | |
3b | 984 | 6.967 | 1995.84 | 929.46 | 0.47 | |
4b | 1118 | 6.595 | 2242.47 | 1176.88 | 0.52 | |
1460 | 1a | 1720 | 3.931 | 2958.42 | 3262.73 | 1.06 |
2a | 2080 | 2.595 | 2811.85 | 5192.71 | 1.85 | |
3a | 854 | 1.646 | 491.94 | 2664.96 | 5.42 | |
4a | 923 | 1.604 | 452.36 | 2909.57 | 6.43 | |
1b | 1225 | 6.003 | 2405.38 | 1498.92 | 0.62 | |
2b | 248 | 1.712 | 169.81 | 761.05 | 4.48 | |
3b | 868 | 6.948 | 1759.72 | 824.75 | 0.47 | |
4b | 1057 | 6.621 | 2122.31 | 1104.83 | 0.52 | |
1907 | 1a | 1323 | 3.677 | 2211.28 | 2640.79 | 1.19 |
2a | 1701 | 2.48 | 2211.21 | 4355.04 | 1.97 | |
3a | 704 | 1.618 | 366.37 | 2210.52 | 6.03 | |
4a | 792 | 1.679 | 501.08 | 2448.21 | 4.89 | |
1b | 1002 | 5.934 | 1962.49 | 1246.42 | 0.64 | |
2b | 223 | 1.963 | 216.13 | 643.79 | 2.98 | |
3b | 704 | 6.696 | 1417.76 | 721.08 | 0.51 | |
4b | 943 | 6.666 | 1896.26 | 973.62 | 0.51 |
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