Tuerker, Lemi
Atalar, Taner
Guemues, Selcuk
Computational studies on tetranitro derivatives of [2,2]paracyclophane are carried out at B3LYP/6-31G(d,p) level of theory. Optimized geometries, electronic structures and some thermodynamic properties have been obtained in their ground states. Also, detonation performances were evaluated by the Kamlet-Jacobs equations, based on the quantum-chemical calculated densities and heat of formation values. Aromaticities were investigated by performing NICS (nucleus independent chemical shift) calculations using the gauge invariant atomic orbital (GIAO) approach at the same theoretical level. The results show that these kinds of compounds possess some properties of energetic materials and if these stable tetra-nitro substituted [2,2]paracyclophanes can be synthesized, they may be potential candidates for powerful energetic materials.


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...
Silafluorene-based polymers for electrochromic and polymer solar cell applications
ERLIK, Ozan; UNLU, Naime A.; HIZALAN, Gonul; HACIOGLU, Serife O.; COMEZ, Seda; Yildiz, Esra D.; Toppare, Levent Kamil; Çırpan, Ali (Wiley, 2015-07-01)
In this study, four novel silafluorene (SiF) and benzotriazole (Btz) bearing conjugated polymers are synthesized. In the context of electrochemical and optical studies, these polymers are promising materials both for electrochromic device (ECD) and polymer solar cell (PSC) applications. All of the polymers are ambipolar (both p- and n-dopable) and multichromic. Electrochemistry experiments indicate that incorporation of selenophene instead of thiophene unit increases the HOMO energy level of the polymers. P...
Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes
Türker, Burhan Lemi; Gumus, Selcuk (Informa UK Limited, 2010-01-01)
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 ...
Electrochemical Synthesis of Poly(methylsilyne) and Investigation of the Effects of Parameters on the Synthesis
EROĞLU PALA, DAMLA; Nur, Yusuf; Bayram, Göknur; Toppare, Levent Kamil (Wiley, 2010-12-05)
This study aims to synthesize poly(methylsilyne) by electrochemical reduction of methyltrichlorosilane at a constant potential of -6 V, while investigating the effects of parameters such as the nature of the electrode, solvent and supporting electrolyte, the monomer/solvent ratio, and the reaction time on the properties of the products. The polymer was characterized by H-1-NMR (Proton Nuclear Magnetic Resonance Spectroscopy), FTIR (Fourier Transform Infrared Spectroscopy), UV-Visible Spectroscopy, and TGA (...
Citation Formats
L. Tuerker, T. Atalar, and S. Guemues, “COMPUTATIONAL STUDIES ON NOVEL ENERGETIC MATERIALS: TETRANITRO-[2,2]PARACYCLOPHANES,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 289–314, 2009, Accessed: 00, 2020. [Online]. Available: