Gokalp, FaikErenler, Ramazan2020-06-252020-06-252018closedAccess0253-5106https://hdl.handle.net/20.500.12587/7246Erenler, Ramazan/0000-0002-0505-3190Naphthalene derivatives have been attracted the interest for synthesis of natural products having biological properties. Elimination reaction of tetrabromonaphthalene (1) resulted in the formation of 1,3-dibromonaphthalene (2) rather than 1,4-dibomonaphthalene (3). This phenomenon was explained by theoretical investigation. The physical properties and optimization of tetrabromonaphthalene (1), 1,3-dibromonaphthalene (2) and 1,4-dibromonaphthalene (3) were evaluated by B3lyp/6-31+G(d,p) method. Due to the HOMO-LUMO gap of 1,3-dibromonaphthalene (2) was higher than that of the 1,4-dibomonaphthalene (3), the formation of 1,3-dibromonaphthalene (2) was favorable. Moreover, Higher dipole moment of 1,3-dibromonaphthalene (2) than 1,4-dibomonaphthalene (3) supported the synthesis of 1,3-dibromonaphthalene (2) properly.eninfo:eu-repo/semantics/closedAccessBrominationNaphthaleneTheoretical calculationArticle406108910922-s2.0-85055273960Q3WOS:000447267200012Q4