410
3.02
2.5402
0.1760
0.279
55
?5.016
?1.339
3.677
448.97
2.76
413.51
3.00
3.4055
0.2815
0.237
56
?4.978
?1.271
3.706
458.51
2.70
423.5
2.93
1.7166
0.2091
0.224
57
?4.939
?1.052
3.887
430.88
2.88
413.4
3.00
2.169
0.1244
0.122
DABNA-1
?4.735
?1.095
3.640
473.63
2.62
398.66
3.11
2.5492
0.2035
0.492
1-2694
?4.748
?1.216
3.532
485.12
2.56
409.64
3.03
2.836
0.3083
0.471
From Table 2, it is confirmed that compounds according to the Examples have remarkably small ΔEST values, maintain similar OSCs, and show larger OSCs, as compared with compounds DABNA-1 and 1-2694.
The HOMO and LUMO orbitals of Compounds 5, 17, 49, 51, and 55 and compounds DABNA-1 and 1-2694 were analyzed and compared through simulation, and results thereof are shown in Table 3 and FIG. 5.
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