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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Neutral Alkaline-Metal and Alkaline-Earth-Metal Derivatives of Imidazole and Benzimidazole
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Neutral Alkaline-Metal and Alkaline-Earth-Metal Derivatives of Imidazole and Benzimidazole

机译：咪唑和苯并咪唑的中性碱金属和碱土金属衍生物

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A theoretical study of the minima and connecting transition states of the neutral complexes formed by alkaline-metal and alkaline-earth-metal derivatives of imidazolate and benzimidazolate anions has been carried out using B3LYP/6-31+G(d,p), B3LYP/6-311+G(3df,2p), and G3B3 methods. Two and three nondegenerated minima and two and four TS structures have been identified for imidazole and benzimidazole derivatives, respectively. The most stable minima of the alkaline-metal derivatives of both systems correspond to the metal interacting with the imidazole ring, whereas in the alkaline-earth-metal derivatives, the preferred minima depend on the substituent. A remarkable feature of some minima is the fact that some of the metal?aromatic interactions follow the classical π?cation pattern, even though the global structure corresponds to a neutral salt, constituting a class of noncovalent interaction of great interest in the chemistry of aromatic and heterocyclic complexes. A CSD search has confirmed that the two bonding modes, N?σ and π, are present in the solid phase. The π mode has been analyzed by comparison with other azoles.
机译：使用B3LYP / 6-31 + G（d，p），B3LYP对由咪唑基和苯并咪唑基阴离子的碱金属和碱土金属衍生物形成的中性配合物的最小值和连接过渡态进行了理论研究/ 6-311 + G（3df，2p）和G3B3方法。分别确定了咪唑和苯并咪唑衍生物的两个和三个非简并极小值以及两个和四个TS结构。两个体系的碱金属衍生物的最稳定的最小值对应于与咪唑环相互作用的金属，而在碱土金属衍生物中，优选的最小值取决于取代基。一些最小值的显着特征是，即使整体结构对应于中性盐，某些金属-芳族相互作用也遵循经典的π-阳离子模式，这构成了对芳族化合物化学非常感兴趣的一类非共价相互作用和杂环配合物。 CSD搜索已确认固相中存在两个键合模式N？σ和π。通过与其他唑类的比较分析了π模式。

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