Naslov
Molecular and Electronic Structure of 1, 8-Peribridged Naphthalenes

Autori
Novak, Igor ; Harrison, L. J. ; Li, W. ; Kovač, Branka

Izvornik
Journal of Physical Chemistry A (1089-5639) 111 (2007), 13; 2619-2624

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
single-atom peribridged naphthalene; electronic structure of sulfonenaphthalene; UV photoelectron spectroscopy; ab initio calculations

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA