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...
Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations
Yıldırım, Erol; Peretic, Matthew J.; Pasquinelli, Melissa A.; Mathers, Robert T. (American Chemical Society (ACS), 2016-10-25)
Partition coefficients (LogP) help to quantify hydrophobicity, which can be used to guide the design of polymer electrolytes with properties. Thus, this study combined synthetic experiments and modeling to produce polyester electrolytes that solubilize lithium salts. These polyester electrolytes were derived from natural sources and polymerized with different ratios of polyols (diglycerol, glycerol, and diethylene glycol) and citric acid in the presence of lithium salts (LiTf and LiTFSI). The Fisher esterif...
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...
KUCUKYAVUZ, Z; BAYSAL, BM (Elsevier BV, 1991-01-01)
A method for evaluating the dipole moments of copolymers in relation to the distribution of polar unit sequences is proposed. Experimental data on the synthesis and dipole moments of styrene-p-chlorostyrene and styrene-p-methoxystyrene copolymers were used to calculate the effective dipole moment of a polar unit in a copolymer. For this purpose, we assumed the following effective moment values for the corresponding polar unit sequences along the copolymer chains: when both of the nearest neighbours are pola...
Tuerker, Lemi; Atalar, Taner; Guemues, Selcuk (Informa UK Limited, 2009-01-01)
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 th...
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: