Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp0673664
Title: Molecular and electronic structure of 1,8-peribridged naphthalenes
Authors: Novak, I.
Harrison, L.J. 
Li, W.
Kovač, B.
Issue Date: 5-Apr-2007
Source: Novak, I., Harrison, L.J., Li, W., Kovač, B. (2007-04-05). Molecular and electronic structure of 1,8-peribridged naphthalenes. Journal of Physical Chemistry A 111 (13) : 2619-2624. ScholarBank@NUS Repository. https://doi.org/10.1021/jp0673664
Abstract: 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°, 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. © 2007 American Chemical Society.
Source Title: Journal of Physical Chemistry A
URI: http://scholarbank.nus.edu.sg/handle/10635/76580
ISSN: 10895639
DOI: 10.1021/jp0673664
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