The structures, energies, stabilities and spectroscopies of doublet C4H2＋ cations were explored at the DFT/B3LYP/6-311G（d,p）, CCSD（T）/6-311＋G（2df2pd）（single-point）, and G3B3 levels. Ten minimum isomers including the chainlike, three-member-ring, and four-member-ring structures are interconverted by means of 15 interconversion transition states. The potential energy surface was investigated. At the CCSD（T）/6-311＋G（2df2pd） and G3B3 levels, the global minimum isomer was found to be a linear HCCCCH. The structures of the stable isomer and its relevant transition state are further optimized at the QCISD/6-311G（d,p） level. The bonding nature and structure of isomer HCCCCH were analyzed.
ZHAO Ying WAN Su-qin LIU Hui-ling HUANG Xu-ri SUN Chia-chung
We used multibody dissipative particle dynamics method,by which the attractive and repulsive interactions can be effectively considered,to investigate the evaporation-induced morphology patterns of triblock copolymer A5B10C5 in thin film.With changing attractive interactions between solvent vapor and triblock copolymer that represent various selective solvents,lamellar morphology,sandwich lamellar morphology,spherical morphology and disorder morphology patterns of the thin films were obtained for both coil-coil-coil and rod-coil-coil chain architectures,respectively.The order parameter and the film thickness were calculated during the process for characterizing the film properties,and it was found that the rigid A-block of the triblock copolymer hinders the formation of an ordered structure.
LI YangWANG DequanWANG WeiLI YanchunHUANG XuriSUN ChiachungJIN Mingxing
Based on graphene, a new class of second-order nonlinear optical（NLO） material, the lithium salt of NH2-substituted graphene nanoribbon with the twofold donor（D）/acceptor（A） mode, was reported. Eight stable 2Li-2NH2-GNR lithium salts, especially cis lithium salts, display considerably large β0 values. The combination of NH2-substituting and cis Li-doping makes β0 greatly increased from 0（GNR） to 1.2×105―2.9×105 a.u.（cis-2Li- 2NH2-GNRs）. Our largest β0 value（2.9×105 a.u.） for cis-2Li-1,3-2NH2-AGNR is comparable to the record value of 1.7×105 a.u. for a long donor-acceptor polyene.
