Abstract
DFT calculations were carried out on the molecular structure of calicene and its derivatives containing heavy atoms, 1X and 2X (X˭C, Si, Ge and Sn), using 6-311+G** basis set in the GAUSSIAN 98 program. The aromatic character of 1X and 2X was investigated through the magnetic and the geometric criteria. From a geometric view, the molecules, 1C , 1Si , 1Ge , 1Sn and 2Si have completed electron current in the three-member ring, while the molecules 2Ge and 2Sn have completed electron current in the five-member ring. Nuclear independent chemical shifts NICS (0.5) calculations indicated an aromatic character in both three and five rings of 1X and 2X , which was decreased from X˭C to X˭Sn (except for 1Sn ). However, a non-aromatic and an aromatic character at three- and five-membered ring were observed for 2Sn , respectively. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.
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