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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)

  2. No Access

    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)

  4. No Access

    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)

  6. No Access

    Article

    Crystal structure and thermal decomposition mechanism of a 5-aminotetrazole copper(II) complex

    A novel 5-aminotetrazole mixed ligands complex of formula [Cu(PTS)2(ATZ)2(H2O)2] (C16H24CuN10O8S2, PTS = p-toluenesulfonate, ATZ = 5-aminotetrazole) has been obtained by the reaction of 5-aminotetrazole with copp...

    Hongyan Chen, Tonglai Zhang, Jianguo Zhang in Structural Chemistry (2012)

  7. No Access

    Article

    Multi-scales association modeling of membrane water resistance indexes

    In order to quantify and predict the water resistance of membrane, a multi-scales association model was built up based on the Fick’s second law. Two water resistance indexes, balance time and seepage velocity,...

    Haitao Zhang, Zaihang Zheng, Xuejun Cui, Hongyan Wang… in Journal of Mathematical Chemistry (2010)

  8. No Access

    Article

    Synthesis, characterization and spectra studies on Zn(II) and Cu(II) complexes with thiocarbamide ligand containing Schiff base group

    The ligand of 4-phenyl-1-(1-phenylethylidene)thiosemicarbazide (HL) and its metal complexes of ZnL2 (1) and CuL2 (2) have been synthesized. Elemental analysis, IR and X-ray single crystal diffraction characteriza...

    Hongyan Wang, Pusu Zhao, Delong Shao, **g Zhang, Yulan Zhu in Structural Chemistry (2009)

  9. No Access

    Article

    Multi-objective simultaneous prediction of waterborne coating properties

    Multi-objective simultaneous prediction of waterborne coating properties was studied by the neural network combined with programming. The conditions of network with one input layer, three hidden layers and one...

    Haitao Zhang, Yuan Zhou, ** Cheng, Sunhua Deng… in Journal of Mathematical Chemistry (2009)

  10. No Access

    Article

    Theoretical study of water-assisted hydrolytic deamination mechanism of adenine

    The water-assisted hydrolytic deamination mechanism of adenine was studied using density functional method at B3LYP/6-311G(d,p) level. Intrinsic reaction coordinate (IRC) calculations were performed on the tra...

    Hongyan Zheng, Fancui Meng in Structural Chemistry (2009)

  11. No Access

    Article

    Supramolecular self-assembly of two Cu(II) complexes with 1,2,4-triazole derivatives: syntheses, crystal structures and magnetic properties

    Two two-dimensional coordination complexes, {[Cu4(BTM)6(OPA)4] · 4DMF · 3H2O} n (1) and {[Cu(BDTM)(OH)](ClO4) · 2H2O} n (2) (BTM = bis(1,2,4-t...

    Lei Zhang, Yun Ling, **g Li, Hongyan Gao in Structural Chemistry (2008)

  12. No Access

    Article

    Computer Simulation of Surface Tension for Complex Emulsion System

    The computer simulation of surface tension for the complex emulsion systems of polytetrafluoroethylene (PTFE) modified polyacrylate were carried out in this paper. A mathematical model was founded using statis...

    Wenyong Jiang, Zhengxia Chen, Yunhong Liu, Haifeng Zou… in Journal of Mathematical Chemistry (2005)