The lowest-lying 10 isomers of C106 satisfying the isolated-pentagon
rule (IPR) were predicted from 1233 IPR isomers with semiempirical
and density functional theory based methods. The structures, stabilities,
IR and UV spectroscopic, and the third-order nonlinear optical (NLO)
properties of those low-lying isomers were explored in detail. C
s
:331, C
2:1194, and C
1:534 are the three
lowest-energy isomers with almost identical energies and could be
observed in experiment. When the entropy effects in the isomeric fullerene
system are taken into account, isomer C
2:1194 prevails up to 3000 °C. In the high temperature region,
the concentrations of those ten low-lying isomers are very similar,
indicating that the isomers at high temperatures will be hard to isolate.
The third-order NLO properties under external fields (0.0–3.0
eV) of the five lowest-lying isomers were analyzed, and the average
NLO properties of those isomers were predicted at room temperature
for experimental exploration.
Two rare 2D Ga/In-based coordination polymers in which one metal center coexists with three distinct aromatic ligands were synthesized. Helical channels along the 21 screw axis are exhibited to form a hcb net. The compounds exhibit tunable fluorescence from blue, green, white to yellow light by varying the temperature and solvents.
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