| Theoretical characterization of single-electron iodine-bond weak interactions in CH3…I-Y（Y=BH2,H,CH3,C2H3,C2H,CN,NC）systems |
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| 作者姓名： | YUAN Kun LIU YanZhi ZHU YuanCheng ZUO GuoFang LUE LingLing LI ZhiFeng |
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| 作者单位： | [1]College of Life-science and Chemistry, Tianshui Normal University, Tianshui 741001, China, [2]Key Laboratory for New Molecular Materials Design and Function of Gansu Education Department, Tianshui 741001, China |
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| 基金项目： | This work was supported by the Key Project of the Chinese Ministry of Education （211189）, the National Natural Science Foundation of China （51063006）, and the ＂＇QingLan＂ Talent Engineering Funds of Tianshui Normal University. |
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| 摘 要： | Iodine-involved single-electron halogen bonds (SEXBs) weak interactions in the systems of CH3···I-Y(Y = BH2, H, CH3, CH==CH2, C≡CH, CN, NC) were investigated for the first time using B3LYP/6-311++G(d,p) and MP2/aug-cc-pVTZ computational levels (the relativistic effective core potential basis set of Lanl2dz was used on iodine atom). The interaction energies between two moieties with basis set super-position error corrections for the seven complexes are -0.57, -1.36, -3.80, -2.17, -4.49,-6.33 and -8.64 kJ mol-1 (MP2/aug-cc-pVTZ ), respectively, which shows that SEXBs interactions are all weak. Natural bond orbital theory analysis revealed that charges flow from CH3 to the I-Y moiety. The total amount of natural bond orbital charge transfer (ΔNC) from the CH3 radical to I-Y increases in the order CH3…IBH2 < CH3…IH ≈ CH3…ICH3 ≈ CH3···IC2H3 < CH3…ICCH< CH3…ICN< CH3…INC. Atoms-in-molecules theory was used to investigate the topological properties of the bond critical points in the seven SEXB structures.
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| 关 键 词： | CH3 radical single-electron iodine-bond natural bond orbital analysis electron density topological property |
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