NMR and MO Studies on the Molecular Structure of a Fluoranthene-Benzene Complex |
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| Authors: | Shigendo Enomoto Ken-ichi Kumagai Taro Tamura Miki Hasegawa Kyoko Nakada Toshihiko Hoshi Michio Kobayashi |
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| Affiliation: | (1) School of Chemical and Pharmaceutical Sciences, Dublin Institute of Technology, Kevin Street, Dublin 8, Ireland;(2) Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica Analitica, Universit? di Messina, Salita Sperone 31, 98166 Messina, Italy;(3) Dipartimento di Chimica Organica e Biologica, Universit? di Messina, Salita Sperone 31, 98166 Messina, Italy;(4) Dipartimento di Fisica, Universit? di Messina, Salita Sperone 31, 98166 Messina, Italy;(5) Dipartimento Farmaco-Chimico, Universit? di Messina, V.le Annunziata, 98168 Messina, Italy;(6) CNR-Istituto per lo Studio dei Materiali Nanostrutturati (ISMN-CNR), c/o Dipartimento di Chimica Inorganica, Chimica Analitica e Chimica Fisica, Universit? di Messina, 98166 Messina, Italy; |
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| Abstract: | Fluoranthene (FA) forms a 1:1 van der Waals complex with benzene in cyclohexane. The 1H NMR spectrum of this complex shows that the FA moiety in the complex state has five kinds of hydrogen atoms and that the 1H NMR peaks assigned to the protons attached to the naphthalene skeleton are largely shifted to higher magnetic field on complex formation with benzene. These observations indicate that the complex takes the structure of CS symmetry, in which the benzene molecule mainly interacts with the  electronic system localized on the naphthalene moiety of FA. The present ab initio calculations reproduce well the 1H NMR spectral shifts mentioned above and the experimentally predicted CS structure of the complex. According to the PPP calculations for the electronic absorption spectral changes on the complex formation, the FA-benzene complex is considered to take a sandwich type structure. |
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