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  1. No Access

    Article

    Theoretical study on the bonding and extraction properties of actinide (III) ions by 3,3′-sulfonyldithiophene, an O-donor ligand based on tetrahedral bonding S center

    The extraction and separation of trivalent transuranic actinide ions are crucial areas of research in nuclear energy development. Various organic ligands have been designed and studied for this purpose. In thi...

    Shan Qin Bai, Yu Ting Liang, An Yong Li in Structural Chemistry (2024)

  2. No Access

    Article

    Substituent Effects of Structures and Bonds of Noble Gas Compounds F–Rg–BR2 (Rg = Ar, Kr, Xe, and Rn; R = F, OH, CN, and CCH)

    Ab initio and DFT calculations were performed to investigate the geometric structure, stability, and chemical bonding nature of the noble gas inserted compounds F–Rg–BR2 (Rg = Ar, Kr, Xe, and Rn). The equilibrium...

    Di Hao Tan, Si Yuan **an, An Yong Li in Russian Journal of Physical Chemistry A (2022)

  3. No Access

    Article

    Long-bonding and bonding nature in noble gas insertion compounds MNgBY of transition metal-boron bond

    The nature of inert gas bonding has always been an important topic. The bonds of noble gases cover the entire range of chemical bonds, from the weakest van der Waals forces, to non-covalent interactions, and t...

    Yan Tao Liu, An Yong Li in Journal of Molecular Modeling (2021)

  4. No Access

    Article

    RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability

    A series of Be3B3+ and its rare gas (Rg) containing complexes RgnBe3B3+ (Rg = He–Rn, n = 1–6) have been predicted theoretically using the B3LYP, MP2, and CCSD(T) methods to explore structures, stability, charge d...

    Zhuo Zhe Li, Mei Wen, An Yong Li in Journal of Molecular Modeling (2019)

  5. No Access

    Article

    Noble gas inserted compounds of borazine and its derivative B3N3R6: structures and bonding

    Quantum chemistry computations were performed at the MP2 and B3LYP levels of theory using the basis sets aug-cc-pVDZ and def2-TZVPPD to study the noble gas (Ng) compounds formed by insertion of a Ng atom (Kr, ...

    Mei Wen, Zhuo Zhe Li, An Yong Li in Journal of Molecular Modeling (2018)

  6. No Access

    Article

    Noble gas supported boron-pentagonal clusters B5Ngn3+: exploring the structures and bonding

    A novel type of trivalent BNg five-membered cational species B5Ngn3+(Ng = He~Rn, n = 1~5) has been found and investigated theoretically using the B3LYP and MP2 methods with the def2-QZVPPD and def2-TZVPPD basis s...

    Zhao Tan, An Yong Li in Journal of Molecular Modeling (2018)

  7. No Access

    Article

    Substituent effects on the properties of the hemi-bonded complexes (XH2P···NH2Y)+ (X, Y=H, F, Cl, Br, NH2, CH3, OH)

    Ab initio calculations have been performed to study the structures, binding energies, and bonding properties of the hemi-bonded binary complexes (XH2P···NH2Y)+ with the substituents X and...

    Li Fei Ji, An Yong Li, Zhuo Zhe Li, Zhi **ng Ge in Journal of Molecular Modeling (2015)

  8. No Access

    Article

    A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl

    Ab initio quantum chemistry methods were used to analyze the noncovalent interactions between HOCl and SHX (X = F, CN, NC, Cl, Br, NO2, CCH, CH3, H). Three energetic minimal configurations were characterized for ...

    Yi Fang, An Yong Li, Fei Yan Ma in Journal of Molecular Modeling (2015)

  9. No Access

    Article

    Structures and stabilities of asymmetrical dimer radical cation systems (AH3–H2O)+ (A=N, P, As)

    Structures, stabilities, binding energies, and bonding nature of the dimer radical cation systems (AH3–H2O)+ (A=N, P, As) have been studied using B3LYP, MP2, and CCSD methods. The local minima of (NH3–H2O)+ inclu...

    Li Fei Ji, An Yong Li, Zhuo Zhe Li in Structural Chemistry (2015)

  10. No Access

    Article

    Electronic properties of the halogen bonds Z3CX···Y− between halide anions and methyl halides

    In this study, the linear halogen bonds Z3CX···Y– (X = Cl, Br; Y, Z = F, Cl, Br) are theoretically investigated. They have large interaction energies—23–160 kJ/mol, and the interactions are closed-shell in nature...

    Ying Zhang, An-Yong Li, Li-Juan Cao in Structural Chemistry (2012)

  11. No Access

    Article

    NMR spectra of icosahedral (Ih and I) fullerenes

    By analyzing the topological structures of the three types of icosahedral fullerenes: (1) $${\text{C}}_n \left( {{\text{I}}_{\text{h}...

    Au Chin Tang, Wei Cheng, An Yong Li, Qian Shu Li in Journal of Mathematical Chemistry (1999)