| 17388343 |
Novak I, Harrison LJ, Li W, Kovac B: Molecular and electronic structure of 1,8-peribridged naphthalenes. J Phys Chem A. 2007 Apr 5;111(13):2619-24. Epub 2007 Mar 10.
The crystal and molecular structure of 1,8-thianaphthalene has been determined and compared with other single-atom peribridged naphthalenes (SAPN). The measured CSC angle is 73.06 degrees, which is the smallest bridging angle yet recorded for a SAPN derivative. The ab initio calculations using G3 (MP2)//B3LYP method were performed for peribridged naphthalenes in order to determine how the strain of the four-membered ring is influenced by the type of bridge linking 1,8 positions. The electronic structure of 1,8-thia- and 1,8-sulfonenaphthalenes has been studied by UV photoelectron spectroscopy. We have tried to identify and distinguish the strain effect on the electronic structure of the naphthalene moiety. |
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