The electron density distributions among a series of [8] annulene (both ions and molecules) and its azabora derivatives, including its ions [BnNnC(8–2n) H8 (n = 1, 2, 3, 4)], are investigated by NBO and NMR analyses. The (4n+2)π and 4nπ systems (Hückel′s Rule) in these compounds are discussed via the localized orbital localization and electron localized function. A diatropic ring current (aromatic) and paratropic current (anti-aromatic) are distinguished. The natural hybrid orbital (NHO) direction and bond bending deviations from the line of nuclear centers are exhibited for understanding the states of π and σ orbitals. For \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${{\text{B}}_{2}}{{\text{N}}_{\text{2}}}{{\text{C}}_{4}}\text{H}_{8}^{2-}$$\end{document}, \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${{\text{B}}_{\text{4}}}{{\text{N}}_{\text{4}}}\text{H}_{8}^{2-}$$\end{document}, and \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${{\text{B}}_{\text{4}}}{{\text{N}}_{\text{4}}}\text{H}_{8}^{2+}$$\end{document} NBO calculations reveal that these structures are the dominant Lewis structures. In this work, for each NAO functions (core, valence, or Rydberg) the orbital occupancy and the orbital energies are discussed. In addition, the nucleus-independent chemical shifts and statistical nucleus independent chemical shifts confirm the amounts of aromaticity and antiaromaticity in these rings.

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[8] 环烯的 AZABORA 衍生物的定域轨道分析：从芳香性和环形电流的角度来看

一系列 [8] 环烯（离子和分子）及其 azabora 衍生物，包括其离子 [BnNnC(8–2n) H8 (n = 1, 2, 3, 4)] 之间的电子密度分布研究如下： NBO 和核磁共振分析。这些化合物中的 (4n+2)π 和 4nπ 系统（Hückel 规则）通过定域轨道定域和电子定域函数进行讨论。区分了泛热带电流（芳香性）和副热带性电流（反芳香性）。展示了自然杂化轨道 (NHO) 方向和键弯曲偏离核中心线的偏差，以了解 π 和 σ 轨道的状态。和 \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin} {-69pt} \begin{document}$${{\text{B}}_{\text{4}}}{{\text{N}}_{\text{4}}}\text{H} _{8}^{2+}$$\end{document} NBO 计算表明这些结构是主要的 Lewis 结构。在这项工作中，讨论了每个 NAO 函数（核、价或里德堡）的轨道占有率和轨道能量。此外，独立于核的化学位移和独立于统计核的化学位移证实了这些环中芳香性和反芳香性的数量。