Three Contra-Rotating Currents from a Rational Design of Polycyclic Aromatic Hydrocarbons: altan-Corannulene and altan-Coronene

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• 作者：Guglielmo Monaco ; Riccardo Zanasi
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：September 13, 2012
• 年：2012
• 卷：116
• 期：36
• 页码：9020-9026
• 全文大小：441K
• 年卷期：v.116,no.36(September 13, 2012)
• ISSN：1520-5215

文摘

Both the ab initio expression of the current density within the ipsocentric approach and conjugated circuit models indicate that placing an unsaturated hydrocarbon inside a [4n]annulene, in such a way that outgoing C鈥揌 bonds are substituted by C鈥揅 bonds to alternating carbon atoms of the annulene, leads to an homologue altan-molecule whose perimeter is expected to preserve the paratropic circulation of the parent annulene. Computations of current on the novel altan-corannulene and altan-coronene revealed unprecedented patterns of three contra-rotating paratropic/diatropic/paratropic circulations. Graph-theoretical methods have been used to highlight the peculiar topology of these altan-molecules.