| Abstract
| - A new compound with electride characteristics, Li@calix[4]pyrrole, is designed in theory. The Liatom in Li@calix[4]pyrrole is ionized to form a cation and an excess electron anion. Its structure with C4vsymmetry resembles a cup-like shape. It may be a stable organic electride at room temperature. The firsthyperpolarizability of the cup-like electride molecule is first investigated by the DFT (B3LYP) method. Theresult shows that this electride molecule has a considerably large first hyperpolarizability with β0 = 7326au (63.3 × 10-30 esu), while the β0 value of the related calix[4]pyrrole system is only 390 au. Obviously,the Li atom doped in calix[4]pyrrole brings a dramatic change to the electronic structure, so that the firsthyperpolarizability of Li@calix[4]pyrrole is almost 20 times larger than that of calix[4]pyrrole. We find thatthe excess electron from the Li atom plays an important role in the large first hyperpolarizability of Li@calix[4]pyrrole. The present investigation reveals a new idea and different means for designing and synthesizinghigh-performance NLO materials.
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