Wenliang Wang

A UB3LYP and UMP2 theoretical investigation on unusual cation–π interaction between the triplet state HB=BH ( {}^3\Sigma_g^{-} ) and H+, Li+, Na+, Be2+ or Mg2+

AbstractThe nature of the unusual cation–π interactions between cations (H+, Li+, Na+, Be2+ and Mg2+) and the electron-deficient B=B bond of the triplet state HB=BH (

Can BB triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X–H···π interactions between OCBBCO and HF, HCl, HCN or H2C2

{}^3Sigma_g^{-}

Can BB double bond be as potential proton acceptor: A UB3LYP and UMP2 theoretical study on unusual intermolecular T-shaped XH…π interactions between the triplet state HBBH (3Σg-) and HF, HCl, HCN or H2C2

) was investigated using UMP2(full) and UB3LYP methods at 6–311++G(2df,2p) and aug-cc-pVTZ levels, accompanied by a comparison with 1:1 and 2:1 σ-binding complexes between BH and the cations. The binding energies follow the order HB=BH...H+xa0>xa0HB=BH...Be2+xa0>xa0HB=BH...Mg2+xa0≫xa0HB=BH...Li+xa0>xa0HB=BH...Na+ and HB=BH (1Δg)...M+/M2+xa0>xa0H2C=CH2...M+/M2+xa0>xa0HC≡CH...M+/M2+xa0>xa0HB=BH (

Direct dynamics study on mechanism and kinetics of the biradical self-reaction of HOO

{}^3Sigma_g^{-}

Theoretical investigation on the structure and electronic properties of Alq2R (R = 8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

)...M+/M2+. Furthermore, except for HB...H+, the σ-binding interaction energy of the 1:1 complex HB...M+/M2+ is stronger than the cation–π interaction energy of the C2H2...M+/M2+, C2H4...M+/M2+, B2H2 (1Δg)...M+/M2+ or B2H2 (