中文摘要：

包含碘的单个电子的卤素契约( SEXB )在 CH3I-Y 的系统的弱相互作用( Y = BH2 ， H ， CH3 ， CH=CH2 ， CCH ， CN ， NC )用 B3LYP/6-311++G 第一次被调查( d ， p )并且 MP2/aug-cc-pVTZ 计算层次( Lanl2dz 的相对论的有效核心潜力基础集合在碘原子上被使用)。分别地，在有为七建筑群的基础集合重叠错误修正的二一半之间的相互作用精力是 0.57， 1.36， 3.80， 2.17， 4.49， 6.33 和 8.64 kJ mol1 (MP2/aug-cc-pVTZ ) 它证明 SEXB 相互作用都是弱的。自然债券轨道的理论分析表明起诉从 CH3 流动到 I-Y 一半。到 I-Y 的从 CH3 激进分子的轨道的费用转移(NC ) 在顺序 CH3IBH2 增加的自然债券的全部的数量 < CH3IH CH3ICH3 CH3IC2H3 < CH3ICCH < CH3ICN < CH3INC Atoms-in-molecules 理论被用来调查契约的拓扑的性质在七 SEXB 结构的批评的点。

英文摘要：

Iodine-involved single-electron halogen bonds （SEXBs） weak interactions in the systems of CH3…I--Y（Y = BH2, H, CH3, CH=CH〉 C≡CH, CN, NC） were investigated for the first time using B3LYP/6-31 l＋＋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 be- tween 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 mo1-1 （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 （ANc） 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.