title: The structure and the large nonlinear optical properties of Li@calix[4]pyrrole.
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.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Chang-Chun, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.forename: Zhi-Ru
authors.initials: ZR
authors.lastname: Li
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.forename: Ying
authors.initials: Y
authors.lastname: Li
authors.forename: Chia-Chung
authors.initials: CC
authors.lastname: Sun
authors.forename: Feng Long
authors.initials: FL
authors.lastname: Gu