Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes

Türker, Burhan Lemi
Gumus, Selcuk
The Si-phenyl derivatives of 1-, 2-, 9-silaanthracenes have been subjected to theoretical analysis with density functional theory (B3LYP/6-31G(d)) to obtain their molecular orbital properties. 2- silaanthracene has been found to be thermodynamically the most stable derivative among the trio. Moreover, the effects of the position of the Si substitution and phenyl attachment on the aromaticity of the parent anthracene have been investigated by NICS calculations at ring centers. The structures have been found to be less aromatic with respect to their unsubstituted counterparts.


Molecular orbital treatment of some endohedrally doped C-60 systems
Türker, Burhan Lemi; Gumus, S (Informa UK Limited, 2006-03-01)
The present review article is a collection of the theoretical studies about some endohedrally doped C-60 systems, based on density functional theory and ab initio calculations. The energies of the composite system, as well as molecular orbital energies depend on the type of dopant, symmetry of the system and the spin state. In the case of C@ C-60, the dopant interacts with the cage depending on the symmetry and spin state, whereas in Be@ C-60, Be is found to be unbound. In certain cases ( as Ca, Sc and Y) t...
YURTSEVER, E; ISSEVER, S (Elsevier BV, 1992-01-01)
Two-dimensional Monte-Carlo simulations of lattice polymers were carried out employing Lennard-Jones (LJ) type intramolecular interactions. The shape-dependent properties of these polymers were studied over a large range of interaction parameters and temperatures. The variation of the critical constant was also analysed. Two-dimensional surfaces of sections were used to determine the portions of the parameter space which corresponded to theta-conditions. The behaviour of LJ polymers far from theta-condition...
Syntheses, electrochemical and photophysical properties of biphenyl containing conjugated copolymers
DENIZ, Tugba Kaya; NURIOGLU, Ayda Goycek; UNLU, Naime Akbasoglu; SENDUR, Merve; Toppare, Levent Kamil; Çırpan, Ali (Elsevier BV, 2013-04-19)
Poly 4-(biphenyl-4-yl)-4'-tert butylspiro[benzo[d]imidazole-2,1'-cyclohexane] (P1), Poly 4-(biphenyl-4-yl)2-dodecyl-2H-benzo[d][1,2,3]triazole (P2), Poly(4-(5-(biphenyl-4-yl)-4-hexylthiophen-2-yl)-2-dodecyl-7(4-hexylthiophen-2-yl)-2H-benzo[d][1,2,3]triazole (P3) were synthesized via Suzuki cross coupling polycondensation reaction. Polymers are thermally stable with decomposition temperatures above 300 C. Electrochemical and optical studies revealed that P2 and P3 exhibit reversible redox behavior with multi...
Positional effect of nitrogen substitution on a certain perylene chromophore - A semiempirical treatment
Türker, Burhan Lemi; Gumus, Selcuk (Informa UK Limited, 2008-01-01)
The effect of aza substitution at different sites of a benzimidazole derivative of a perylenetetracarboxylic-3,4,9,10 acid is investigated theoretically. These, as yet nonexistent aza derivatives have been subjected to theoretical analysis at PM3 (RHF) type semiempirical calculations. The results indicate that all the structures are stable but endothermic. Substitution of nitrogen on the bay region of the perylene core is more favored. The electronic and vibrational spectra have also been computed.
Syntheses and Optoelectronic Properties of Quinoxaline Polymers: The Effect of Donor Unit
Sendur, Merve; Balan, Abidin; Baran, Derya; Toppare, Levent Kamil (Wiley, 2011-09-15)
Tuning the bandgap of electrochromic polymers is one of the important research topics in electrochromism. To understand clearly the effect of donor unit in donor-acceptor-donor-type polymers, 2,3-bis(4-tert-butylphenyl)-5,8-di(thiophen-2-yl)quinoxaline and 2,3-bis(4-tert-butylphenyl)-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(thiophen-2-yl)quinoxaline were synthesized and polymerized potentiodynamically. Their electrochemical and spectroelectrochemical studies were performed, and the results were compa...
Citation Formats
B. L. Türker and S. Gumus, “Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 61–74, 2010, Accessed: 00, 2020. [Online]. Available: