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- W4386170121 abstract "Theoretical studies on the weak interactions in HXeF⋅⋅⋅M3N3H5Y (M = B, Al and Ga; Y = H, F, Cl, Br, CF3, NH2 and CH3) have been carried out with B3LYP-D3(BJ)/aug-cc-pVTZ (aug-cc-pVTZ-PP for Xe). Electron-withdrawing groups make HXeF⋅⋅⋅M3N3H5Y more stable than electron-donating groups. AIM analysis indicates N-H⋅⋅⋅F interaction plays a dominant role in the stabilities of the studied complexes. It is found that potential energy curves of HXeF⋅⋅⋅M3N3H6 (M = B, Ga) with respect to the H2-H1-F-Xe dihedral angle depend on the computational methods. Thus, how to produce correctly these potential energy curves becomes a serious challenge for the accuracy of theoretical models." @default.
- W4386170121 created "2023-08-26" @default.
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- W4386170121 date "2023-11-01" @default.
- W4386170121 modified "2023-09-25" @default.
- W4386170121 title "Theoretical studies on the interaction of HXeF with M3N3H6 (M = B, Al and Ga) and their substituted derivatives" @default.
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- W4386170121 doi "https://doi.org/10.1016/j.cplett.2023.140794" @default.
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