Browsing by Author "Gümüş, A."

Now showing 1 - 2 of 2

Investigation of the Aromaticity of Mono, Di, Tri and Tetraazaphenanthrene Derivatives
(De Gruyter, 2020) Öztürk, E.; Irak, Z.T.; Karakoyun, N.; Gümüş, A.; Gümüş, S.
In this chapter mono, di, tri and tetraaza substituted phenanthrene derivatives have been investigated computationally with B3LYP/6-31 + G(d, p) level of theory. Substitution of carbon atom of the main structure with nitrogen obviously disturbs the aromaticity, indeed it decreases it. Thus, the idea of regaining of the aromaticity back by using electron withdrawing groups came across. As a result of the computational calculations, energetically most unfavored structures have been found to be those where aza substitutiona are vicinal. Secondly, the aromaticities of the present species depend on the position of the centric substituent. In addition, the effect position of the side substituent has been considered. The system becomes more aromatic (possess greater negative NICS values or smaller HOMA value) when the electron withdrawing atoms or groups are adjacent to the centrically substituted heteroatoms. © 2020 Walter de Gruyter GmbH, Berlin/Boston.
Isoquinoline-Substituted Triazole and Pyran Derivatives: Synthesis and Computational Studies
(TUBITAK, 2016) Yenidede, D.; Gumus, S.; Gümüş, A.
The one-pot synthesis of novel 1,4-disubstituted 1,2,3-triazoles from isoquinoline-substituted homopropargyl alcohol backbone is described (42%-88% yields). A ring closing metathesis reaction and an intramolecular Pauson-Khand reaction of enyne system derived from a homopropargyl alcohol backbone to afford the corresponding isoquinoline-substituted dihydropyran and cyclopentenone-pyran, respectively, are also described (54% and 78% yields). Information about the structural, electronic, and physico-chemical properties of the novel compounds, obtained by density functional theory application, is also reported. © 2016 Elsevier B.V., All rights reserved.