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On the basis of the equilibrium geometric structures obtained at the B3LYP/6-31G level, the one-photon absorption (OPA) and two-photon absorption (TPA) properties of donor/acceptor-functionalized tetrakis(phenylethynyl)benzenes (TPEBs) and bis(dehydroben-zoannuleno) benzenes (bisDBAs) have been determined by using ZINDO-SOS method. The influence of the molecular structures on OPAs and TPAs have been...
Using density-functional theory and ZINDO-SOS method, we carry out a comparative study of the two-photon absorption (TPA) properties of a new octupolar compound—sumanene 3O derivative and relative molecules. The results indicate that the TPA cross sections of the octupolar compounds increase with the electron-accepting ability of the center. Sumanene 3O is a stronger electron-acceptor than 1,3,5-tri(nitro)benzene...
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