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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Atoms-in-Molecules and Electron Localization Function Study of the Phosphoryl Bond
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Atoms-in-Molecules and Electron Localization Function Study of the Phosphoryl Bond

机译：磷键的分子内原子和电子定位功能研究

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Calculations at the B3LYP/6-311 + G (d, p)//B3LYP/6-311 + G (d, p) level involving the atoms-in-molecules (AIM) and electron localization function (ELF) methods have been carried out for a variety of PO-bond-containing molecules in an effort to further characterize the phosphoryl bond. One cannot distinguish the phosphoryl bond from a conventional PO double bond by comparing bond distances. Both the bond breaking energies and delocalization indices do divide into the three classes of single, double, and phosphoryl and tend to parallel each other. On the basis of the PO bond in HPO having a reference bond order of 2.0, the phosphoryl bond has a bond order of about 1.3. Examination of localized orbitals confirm our ideas that the phosphoryl bond is highly polar as , indeed, are the other PO bonds. What sets the phosphoryl bond apart is the high degree of back-bonding that contributes to the delocalization index (and covalent bond order) and provides for its stronger-than-single-bond character and short bond distance.
机译：在B3LYP / 6-311 + G（d，p）// B3LYP / 6-311 + G（d，p）水平上的计算涉及分子内原子（AIM）和电子定位功能（ELF）方法。为了进一步表征磷酰基键，对各种含PO键的分子进行了研究。通过比较键距，无法将磷酰基键与常规的PO双键区分开。键断裂能和离域指数均分为单，双和磷酰基三类，并且倾向于彼此平行。基于HPO中参考键阶为2.0的PO键，磷酰基键的键阶为约1.3。对局部轨道的检查证实了我们的想法，即磷酰基键与其他PO键一样具有高极性。使磷酰基键与众不同的是高度的反向键，其有助于离域指数（和共价键顺序），并提供比单键更强的特性和较短的键距。

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