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运用MP2/aug-cc-pVDZ对B…HY氢键复合物和B…BrY卤键复合物(B=C4H4,C6H6,Y=F,Cl,Br)的几何构型及相互作用能进行了研究.研究发现对于相同的路易斯碱来说,B…HY和B…BrY的几何构型非常类似,B…BrY卤键键能大于B…HY氢键键能.电子密度拓扑分析表明C4H4(S)…BrY,C4H4(T)…BrF之间的卤键作用介于离子键和共价键之间,其余的氢键和卤键作用均为闭壳层相互作用.形成氢键和卤键后,卤化氢和双卤分子的原子积分性质都发生了变化,B…HY中H原子能量增加,而B…BrY中Br原子能量减少.
The geometries and interaction energies of the B ... HY hydrogen bond complex and the B ... BrY halogen bond complex (B = C4H4, C6H6, Y = F, Cl, Br) were studied using MP2 / aug- The study found that the geometrical configurations of B ... HY and B ... BrY are very similar for the same Lewis base and the B ... BrY halogen bond can be larger than the B ... HY hydrogen bond. The electron density topological analysis shows that C4H4 (S) BrH, Br, C4H4 (T) ... BrF bond between the ionic bond and covalent bond between the role of the rest of the hydrogen bonds and halogen bonds are closed shell interaction. After the formation of hydrogen bonds and halogen bonds, The atomic integration properties of hydrogen halide and dihalide molecules have changed. The energy of H atom in B ... HY increases, while the energy of Br atom in B ... BrY decreases.