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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Four-Electron Three-Center Bonding: One-Electron and Concerted Two-Electron Delocalizations into Bonding and Antibonding Molecular Orbitals
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Four-Electron Three-Center Bonding: One-Electron and Concerted Two-Electron Delocalizations into Bonding and Antibonding Molecular Orbitals

机译：四电子三中心键合：一个电子和一致的两个电子离域成键和反键分子轨道

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摘要

For a four-electron three-center bonding unit that arises from the interaction between an atomic electron donor Y and a diatomic electron acceptor A:B, it is deduced that some concerted delocalization of the two lone-pair electrons of Y into the antibonding molecular orbital of A:B is equivalent to the concerted delocalization of these electrons into a Y - A bonding molecular orbital. For neutral intermolecular electron donors and acceptors that involve a four-electron three-center bonding unit, second-order perturbation theory is used to deduce a condition for which concerted delocalization of the two Y electrons into the Y - A bonding molecular orbital may generate a higher energy than does a one-electron delocalization into this molecular orbital. The theory is illustrated via the results of STO-6G valence-bond studies for the hyrogen-bonding interactions that arise for an idealized HF dimer.
机译：对于由原子电子给体Y和双原子电子受体A：B之间的相互作用产生的四电子三中心键合单元，可以推论出Y的两个孤对电子在反键合分子中的某些协同离域化A：B的轨道等效于这些电子协调一致的离域成Y-A键合分子轨道。对于涉及四电子三中心键合单元的中性分子间电子供体和受体，使用二阶微扰理论推论出两个Y电子协同离域成Y的条件-键合分子轨道可能会产生一个比单电子离域到此分子轨道的能量高。该理论通过STO-6G价键研究的结果进行了说明，该研究涉及理想HF二聚体产生的氢键相互作用。

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