Investigation of some heterocyclic compounds via synthetic and quantum chemical methods

11 ABSTRACT Ph.D Thesis INVESTIGATION OF SOME HETEROCYCLIC COMPOUNDS VIA SYNTHETIC AND QUANTUM CHEMICAL METHODS DENİZ HÜR Anadolu University Graduate School of Natural and Applied Sciences Chemistry Program Supervisor: Doç.Dr. Alaattin GÜVEN Co-Supervisor: Prof. Dr. Alan Roy KATRITZKY 2004, 157 pages In this thesis, syntheses of some heterocyclic compounds were investigated using benzotriazole methodology. Most of the compounds and methods used in this work are novel. In the second chapter of this thesis, the syntheses of 3-aIkyl-3-aryl-2,3- dihydrobenzofuran-2-on, 2-alkyl-2-aryl-2,3-dihydrobenzothiophen-3-on, 3- alkyl-3-aryl-2,3-dihydrobenzothiophen-2-on and some benzothiophene derivatives were investigated. In chapter three, the syntheses of some 2,4-disubstitued furans and 4,6-diaryl substitued 2,3-benzo-l,3a,6a-triazapentaIene derivatives were studied respectively. Additionally, in fourth chapter, acidities of some N- substitued benzotriazole derivatives were measured using UV-spectroscopic technique and, semi-empirical and ab initio methods were used in calculations of acidities. NMR chemical shifts of some iV-substitued benzotriazole derivatives were also calculated using ab initio methods. Keywords: Benzotriazole, benzofuran, benzothiophen, furan, triazapentalene, acidity