1. NMR and MO Studies on the Molecular Structure of a Fluoranthene-Benzene Complex.
- Author
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Shigendo Enomoto, Ken-ichi Kumagai, Taro Tamura, Miki Hasegawa, Kyoko Nakada, Toshihiko Hoshi, and Michio Kobayashi
- Subjects
CHEMICAL structure ,CONSTITUTION of matter ,ALICYCLIC compounds ,ELECTRONICS - Abstract
Summary. Fluoranthene ( FA) forms a 1:1 van der Waals complex with benzene in cyclohexane. The
1 H NMR spectrum of this complex shows that the FA moiety in the complex state has five kinds of hydrogen atoms and that the1 H 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 p electronic system localized on the naphthalene moiety of FA. The present ab initio calculations reproduce well the1 H 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. [ABSTRACT FROM AUTHOR]- Published
- 2004