Department of Chemistry, Pondicherry University, Pondicherry 605 014, India.
J Am Chem Soc. 2012 Apr 4;134(13):5916-20. doi: 10.1021/ja212055x. Epub 2012 Mar 20.
The effect of removing two protons, hydrogen atoms, or hydrides from the stable icosahedral B(12)H(12)(2-) is investigated theoretically. The resulting B(12)H(10)(q) (q = 4-, 2-, 0) isomers show interesting and understandable bond distance and stability variations, as well as special deformations associated with the apex-ring configuration typical of the underlying polyhedron. The dianions are analogous to o-, m-, and p-benzyne and have the special feature of distinct singlet and triplet states not far removed from each other in energy.
从稳定的二十面体 B(12)H(12)(2-) 中去除两个质子、氢原子或氢化物的影响进行了理论研究。所得到的 B(12)H(10)(q) (q = 4-, 2-, 0) 异构体表现出有趣和可理解的键距和稳定性变化，以及与典型的多面体顶点环结构相关的特殊变形。这些二阴离子类似于邻-、间-和对-苯乙炔，具有独特的单重态和三重态，它们之间的能量差异不大。
