Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes

Igor Novak, Leslie Harrison, Wei Li, Branka Kovac

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)
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Abstract

The crystal and molecular structure of 1,8-thianaphthalene has been determined and compared with othersingle-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 ringis influenced by the type of bridge linking 1,8 positions. The electronic structure of 1,8-thia-and1,8-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.
Original languageEnglish
Pages (from-to)2619-2624
Number of pages6
JournalJournal of Physical Chemistry A
Volume111
Issue number13
DOIs
Publication statusPublished - Apr 2007

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