期刊
NATURE CHEMISTRY
卷 3, 期 4, 页码 323-330出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/NCHEM.1004
关键词
-
资金
- Ministerio de Investigacion, Ciencia e Innovacion (MICINN) [CTQ2008-06670-C02-01-BQU]
- Generalitat de Catalunya [2009SGR-1459, XRQTC]
- Israel Science Foundation (ISF) [53/09]
Alkane molecules are held together in the crystal state by purportedly weak homonuclear R-H ... H-R dihydrogen interactions. In an apparent contradiction, the high melting points and vaporization enthalpies of polyhedranes in condensed phases require quite strong intermolecular interactions. Two questions arise: 'How strong can a weak C-H ... H-C bond be?' and 'How do the size and topology of the carbon skeleton affect these bonding interactions?' A systematic computational study of intermolecular interactions in dimers of n-alkanes and polyhedranes, such as tetrahedrane, cubane, octahedrane or dodecahedrane, showed that attractive C-H ... H-C interactions are stronger than usually thought. We identified factors that account for the strength of these interactions, including the tertiary nature of the carbon atoms and their low pyramidality. An alkane with a bowl shape was designed in the search for stronger dihydrogen intermolecular bonding, and a dissociation energy as high as 12 kJ mol(-1) is predicted by our calculations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据