Rearrangements in icosahedral boranes and carboranes revisited

被引：15

作者：

Brown, Christopher A. ^{[1
]}

Mckee, Michael L. ^{[1
]}

机构：

[1] Auburn Univ, Dept Chem & Biochem, Auburn, AL 36849 USA

来源：

JOURNAL OF MOLECULAR MODELING | 2006年 / 12卷 / 05期

关键词：

deltahedron; carboranes; icosahedral; triangular face rotation; diamond-square-diamond;

D O I：

10.1007/s00894-006-0111-5

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The structure, stability, and intermolecular rearrangements between ortho-, meta-, and para-C2B10H12 and B12H122- were investigated using the hybrid density functional B3LYP/6-31G(d) for vibrational frequencies, as well as B3LYP/6-311+ G(2d, p) for single-point electronic energies. The general trends in free energies of rearrangement between ortho- C2B10H12 to meta- C2B10H12 and meta- C2B10H12 to para-C2B10H12 presented here are consistent with experimental reaction temperatures. In addition, the majority of the rearrangements can be viewed in terms of concerted diamond - square - diamond steps and triangular face rotations.

引用

页码：653 / 664

页数：12

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