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  1. No Access

    Article

    Improving the stability of 2-phenyl-1,3-dimethyl imidazolium cations under alkaline conditions through various substitution strategies

    The effects of various substituents at different substitution positions on the stability of imidazolium cations were investigated by studying the degradation reactions of several substituted 2-phenyl-1,3-dimet...

    Tiancheng **ang, Hongyan Si in Theoretical Chemistry Accounts (2024)

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    Article

    Theoretical study of the radical–radical reactions between HOCH2OO and OH

    The reaction mechanism of HOCH2OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the maj...

    Hongyan Si, Tiancheng **ang in Theoretical Chemistry Accounts (2022)

  3. No Access

    Article

    Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)

    Triel bond, a recent emerging noncovalent interaction, has attracted extensive attention from physical and chemical scientists. Some triel atoms, such as Ga and In atoms, theirs valence, can be bivalent, triva...

    **aoting Wang, Yuchun Li, Hui Wang, Yuxiang Ni… in Theoretical Chemistry Accounts (2021)

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    Chapter

    Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

    Both coaxial and perpendicular singlet spin state structures are found for the dibenzene dimetal complexes (C6H6)2M2 (M = Fe, Mn, and Cr) using density functional theory. For (C6H6)2M2 (M = Fe, Mn), the coaxial s...

    Hui Wang, Dong Die, Hongyan Wang, Yaoming **e, R. Bruce King… in Thom H. Dunning, Jr. (2015)

  5. No Access

    Article

    Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

    Both coaxial and perpendicular singlet spin state structures are found for the dibenzene dimetal complexes (C6H6)2M2 (M = Fe, Mn, and Cr) using density functional theory. For (C6H6)2M2 (M = Fe, Mn), the coaxial s...

    Hui Wang, Dong Die, Hongyan Wang, Yaoming **e… in Theoretical Chemistry Accounts (2014)