Zhi-Ru Li

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Rare gas containing cations with general formula [Rg, B, 2F](+) have been investigated theoretically by second-order Mo̸ller-Plesset perturbation, coupled cluster, and complete active space self-consistent field levels of theory with correlation-consistent basis sets. Totally two types of minima, i.e., boron centered C(2) (v) symmetried RgBF(2) (+) (Rg =(More)
A new lithium salt electride with an excess electron pair is designed, for the first time, by means of doping two sodium atoms into the lithium salt of pyridazine. For this series of electride molecules, the structures with all real frequencies and the static first hyperpolarizability (beta 0) are obtained at the second-order Møller-Plesset theory (MP2).(More)
Using ab initio calculations, the authors' predicted for the first time that the halogen-bonded complex FBrdelta+...delta+BrF and hydrogen-bonded complex FBrdelta+...delta+HF formed by the interactions between two positively charged atoms of different polar molecules can be stable in gas phase. It shows that halogen bond or hydrogen bond not only exists(More)
The interesting radical ion pair salts M(2)*(+)TCNQ*(-) (M=Li, Na, K) are a particular class of charge transfer complexes with excess electron. The ground states of these complexes are triplet. The C(2v) symmetry geometrical structures of the M(2)*(+)TCNQ*(-) (M=Li, Na, K) with all-real frequencies are obtained at the density functional theory (DFT)(More)
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(More)
AIMS To investigate the influence of three single nucleotide polymorphisms (SNPs) in exon 12 (C1236T), exon 21 (G2677T/A) and exon 26 (C3435T) of MDR1 gene on the absorption of valacyclovir after a single oral administration in the Chinese Han ethnic population. METHODS Two hundred healthy Chinese subjects were genotyped for the SNPs of C1236T, G2677T/A(More)
The geometrical structures, electronic properties and relative stabilities of small bimetallic Be n Cu m (n + m = 2-7) clusters have been systematically investigated by using a density functional method at the B3PW91 level. In the most stable structures of Be n Cu m , the Be atoms tend to gather together and construct similar configurations to those of pure(More)
Novel cup-saucer-cage-shaped sandwich electride molecules calix[4]pyrrole···K3O(+)···e@C(n)F(n)(-), (n = 8, 10, 14, 20, and 36) with an excess electron protected inside the C(n)F(n) cage are constructed theoretically. In the sandwich structures, the below calix[4]pyrrole cup pushes the valence electron of the sandwiched superalkali atom K3O saucer, forming(More)
For unusual e(2)@C(60)F(60)(I(h), D(6h), and D(5d)) cage structures with two excess electrons, it is reported that not only the lone pair in singlet state but also two single excess electrons in triplet state can be encapsulated inside the C(60)F(60) cages to form single molecular solvated dielectrons. The interesting relationship between the shape of the(More)
The effects of substituents on the structure, character, and nonlinear optical (NLO) properties of the organic alkalide Li(+) (calix[4]pyrrole)Li(-) were studied by density functional theory. Natural bond orbital analysis and vertical ionization energies reveal that electron-donating substituents strengthen the alkalide character of Li(+)(More)