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The Structure and the Large Nonlinear Optical Properties of Li@Calix[4]pyrrole
- Source :
- Journal of the American Chemical Society. 127:10977-10981
- Publication Year :
- 2005
- Publisher :
- American Chemical Society (ACS), 2005.
-
Abstract
- A new compound with electride characteristics, Li@calix[4]pyrrole, is designed in theory. The Li atom in Li@calix[4]pyrrole is ionized to form a cation and an excess electron anion. Its structure with C(4v) symmetry resembles a cup-like shape. It may be a stable organic electride at room temperature. The first hyperpolarizability of the cup-like electride molecule is first investigated by the DFT (B3LYP) method. The result shows that this electride molecule has a considerably large first hyperpolarizability with beta(0) = 7326 au (63.3 x 10(-30) esu), while the beta(0) 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 first hyperpolarizability of Li@calix[4]pyrrole is almost 20 times larger than that of calix[4]pyrrole. We find that the 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 synthesizing high-performance NLO materials.
Details
- ISSN :
- 15205126 and 00027863
- Volume :
- 127
- Database :
- OpenAIRE
- Journal :
- Journal of the American Chemical Society
- Accession number :
- edsair.doi.dedup.....1d805234d2d673a11acbfedc86e1dc3b