Abstract:An extensive series of pyrazole aluminum compounds containing an Al2N4 center as a pseudoconjugated system were theoretically investigated for their one-photon absorption and two-photon absorption (OPA and TPA) properties by density functional theory (DFT) and Zernerʹs intermediate neglect of differential overlap (ZINDO) methods. The results indicate that pyrazole aluminum compounds are good TPA materials and that the TPA maximal absorption cross-section (δmax) can reach 2860.1 GM (1 GM=10-50 cm 4 •s•photon-1)… Show more
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