Fig. 1. Chemical structures of T and T1−T5 molecules.T和T1−T5分子的化学结构式
Fig. 2. Optimized geometries of the T and T1−T5 molecules优化的T和T1−T5分子的结构
Fig. 3. Chemical structures and optimized geometries of the R, S and U molecules.R, S和U分子的化学结构式和优化的几何结构
Fig. 4. The A and B parts of the T molecule.T分子的A和B两部分
Fig. 5. Chemical structures and optimized geometries of the X, Y and Z molecules.X, Y和Z分子的化学结构式和优化几何结构
Fig. 6. TPA spectra of the X, Y, Z and T molecules.X, Y, Z和T分子的TPA谱
| T | | T1 | | T2 | | T3 | | T4 | | T5 | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| S1 | 743 | 719 | | 743 | 696 | | 740 | 707 | | 738 | 672 | | 743 | 638 | | 743 | 629 | S2 | 650 | 4 | | 649 | 2 | | 651 | 10 | | 651 | 6 | | 652 | 8 | | 653 | 4 | S3 | 612 | 944 | | 612 | 858 | | 614 | 893 | | 612 | 873 | | 615 | 880 | | 615 | 827 | S4 | 572 | 305 | | 572 | 334 | | 578 | 212 | | 575 | 259 | | 578 | 136 | | 580 | 175 | S5 | 556 | 3 | | 556 | 5 | | 557 | 4 | | 556 | 5 | | 557 | 4 | | 557 | 5 | S6 | 540 | 15 | | 540 | 9 | | 542 | 2 | | 540 | 5 | | 542 | 3 | | 541 | 2 |
|
Table 1. The TPA wavelength
(nm) and the TPA cross section
(GM) of the lowest six excited states.
分子六个最低激发态的TPA波长
(nm)和TPA截面
(GM)
| R | | S | | U | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| S1 | 719 | 500 | | 729 | 646 | | 754 | 769 | S2 | 631 | 27 | | 642 | 19 | | 658 | 7 | S3 | 595 | 597 | | 603 | 785 | | 621 | 931 | S4 | 557 | 4 | | 567 | 640 | | 580 | 118 | S5 | 556 | 853 | | 557 | 4 | | 557 | 4 | S6 | 540 | 99 | | 541 | 29 | | 541 | 11 |
|
Table 2. The TPA wavelength
(nm) and the TPA cross section
(GM) of the lowest six excited states.
分子六个最低激发态的TPA波长
(nm)和TPA截面
(GM)
| QA0/e | QA1/e | QA/e | QB0/e | QB1/e | QB/e | T | 0.0298 | 0.3978 | 0.3680 | – 0.0298 | – 0.3978 | – 0.3680 | T2 | 0.0292 | 0.3901 | 0.3609 | – 0.0292 | – 0.3901 | – 0.3609 | T4 | 0.0294 | 0.4066 | 0.3772 | – 0.0294 | – 0.4066 | – 0.3772 | R | 0.0271 | 0.3136 | 0.2865 | – 0.0271 | – 0.3136 | – 0.2865 | S | 0.0284 | 0.3526 | 0.3242 | – 0.0284 | – 0.3526 | – 0.3242 | U | 0.0305 | 0.4340 | 0.4305 | – 0.0305 | – 0.4340 | – 0.4305 |
|
Table 3. Net charges (unit: e) for divided parts of the molecules in the ground states and in the first excited states.
分子各部分的基态电荷和第一激发态电荷(单位: e)
| X | | Y | | Z | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| | ${\lambda _{{\rm{tp}}}}$![]() /nm
| $\sigma $![]() /GM
| S1 | 747 | 947 | | 824 | 1543 | | 802 | 2259 | S2 | 663 | 40 | | 634 | 737 | | 602 | 1362 | S3 | 615 | 1906 | | 579 | 1763 | | 582 | 1 | S4 | 560 | 1 | | 576 | 91 | | 540 | 57 | S5 | 542 | 65 | | 570 | 606 | | 527 | 738 | S6 | 525 | 502 | | 560 | 50 | | 546 | 4 |
|
Table 4. The TPA wavelength
(nm) and the TPA cross section
(GM) of the lowest six excited states.
分子六个最低激发态的TPA波长
(nm)和TPA截面
(GM)