The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, People’s Republic of China.
J Phys Chem A. 2010 Sep 23;114(37):10320-5. doi: 10.1021/jp105891c.
Quantum chemical calculations have been performed for the MCCBr−NCM′ (M and M′ = H, Li, Na, F, NH2, and CH3) halogen-bonded complexes at the MP2/aug-cc-pVTZ level. The binding energy is in a range of 1.34−23.42 kJ/mol. The results show that the alkali metal has a prominent effect on the strength of halogen bond, and this effect is different for the alkali metal in the halogen and electron donors. The alkali atom in the halogen donor makes it weaken greatly, whereas that in the electron donor causes it to enhance greatly. Natural bond orbital analysis shows that the alkali atom is electron-withdrawing in the halogen donor and electron-donating in the electron donor. In formation of the halogen bond, the former is a negative contribution, whereas the latter is a positive one. A similar charge transfer is also found for the H atom in the halogen and electron donors. These complexes have also been analyzed with the atoms in molecules theory.
已在 MP2/aug-cc-pVTZ 水平上对 MCCBr-NCM′（M 和 M′= H、Li、Na、F、NH2 和 CH3）卤素键合复合物进行了量子化学计算。结合能在 1.34-23.42 kJ/mol 的范围内。结果表明，碱金属对卤素键的强度有显著影响，而这种影响对于卤素和电子供体中的碱金属是不同的。卤素供体中的碱原子使其大大减弱，而电子供体中的碱原子则使其大大增强。自然键轨道分析表明，卤素供体中的碱原子是吸电子的，而电子供体中的碱原子是供电子的。在形成卤素键时，前者是负贡献，后者是正贡献。卤素和电子供体中的 H 原子也发现了类似的电荷转移。这些复合物也使用分子中的原子理论进行了分析。
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