Quantification of the (anti)aromaticity of fulvalenes subjected to pi-electron cross-delocalization |
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Authors: | Kleinpeter Erich Holzberger Anja Wacker Philipp |
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Institution: | Chemisches Institut, Universit?t Potsdam, Karl-Liebknecht-Strasse 24-25, 14476 Golm, Germany. |
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Abstract: | Fulvalenes 3-12 were theoretically studied at the ab initio level of theory. For the global minima structures, the occupation of the bonding (pi)C=C orbital of the interring C=C double bond obtained by NBO analysis quantitatively proves pi-electron cross-delocalization resulting in, at least partially, 2- or 6pi-electron aromaticity and 8pi-electron antiaromaticity for appropriate moieties. The cross-conjugation was quantified by the corresponding occupation numbers and lengths of the interring C=C double bonds, while the aromaticity or antiaromaticity due to cross-delocalization of the pi-electrons was visualized and quantified by through-space NMR shielding surfaces. |
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