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| 2-(2-羟苯基)苯并咪唑-碱(土)金属离子π复合物的电子结构及其分子内质子转移的理论研究 |
| Theoretical investigation on the electronic structure and intramolecular proton transfers of cation-π complexes of 2-(2-Hydroxyphenyl) benzoimidazole with alkali (alkali earth) metal ions |
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| DOI： |
| 中文关键词: 溶剂化效应 阳离子-π作用 分子中的原子(AIM) 分子内质子转移 密度泛函理论(DFT) |
| 英文关键词: injection solvent effects cation-π interaction atoms in molecules(AIM) intramolecular proton transfer density functional theory |
| 基金项目:国家自然科学基金资助项目(21172066)；湖南省自然科学基金资助项目(11JJ2007) ；湖南省高校科技创新团队支持计划资助项目(［2012］318-17) |
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| 中文摘要: |
| 对碱(土)金属离子(Li+, Na+, K+, Be2+, Mg2+和Ca2+)与2-(2-羟苯基)苯并咪唑(HBI)所形成阳离子-π复合物进行密度泛函B3LYP/6-311++G(d, p)水平的理论研究. 结果显示其有强阳离子-π作用. 并分析了复合物分子内氢键临界点的性质, 相对能量和核磁计算结果显示碱(土)金属离子和溶剂化作用能增加或降低HBI分子内质子转移过程的能垒, 可反转优势构型. |
| 英文摘要: |
| The geometrical models of 2-(2-Hydroxyphenyl)benzoimidazole with alkali(or alkaline earth) metal ions were fully optimized by using B3LYP density functional theory at the 6-311++G(d, p) level. Results indicate that the cation-π interaction between metal ions and HBI compounds are strong, some of these even reach a chemical bond strength. The energy barrier of the intramolecular proton transfer increased or decreased by Cation-π interaction and injection solvent effects and these show in the relative energies display. |
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