Molecular orbital treatment of some endohedrally doped C-60 systems

Date

2006-03-01

Author

Türker, Burhan Lemi
Gumus, S

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

180
views

0
downloads

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) the interaction results in electron transfer from the dopant to the cage.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/62496

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406630600642444

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

COMPUTATIONAL STUDIES ON NOVEL ENERGETIC MATERIALS: TETRANITRO-[2,2]PARACYCLOPHANES 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...
Cryptoannulenic behavior of monoazacyclacenes Türker, Burhan Lemi (Informa UK Limited, 1996-01-01) Within the framework of Huckel molecular orbital theory, it has been found that similar as cyclacenes monoazacyclacenes exhibit some cryptoannulenic behavior, and their angle of total pi-electron energies fluctuates within the series, depending on the size and type of the peripheral circuit (4m or 4m + 2 type). However, this effect in monoazacyclacenes is less pronounced as compared to cyclacenes.
Kinetic study of the reaction between hydroxyl-terminated polybutadiene and isophorone diisocyanate in bulk by quantitative FTIR spectroscopy Kincal, D; Özkar, Saim (Wiley, 1997-12-05) A kinetic study of the reaction between a hydroxyl-terminated polybutadiene (HTPB) and isophorone diisocyanate (IPDI) was carried out in the bulk state by using quantitative Fourier transform infrared(FTIR) spectroscopy. The reaction is shown to obey a second-order rate law, being first order in both the HTPB and IPDI concentrations. The activation parameters obtained from the evaluation of kinetic data are Delta H-double dagger = 41.1 +/- 0.4 kJ mol, Delta S-double dagger = -198 +/- 2 J K-1 mol(-1) and E-a...
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 ...
DIPOLE-MOMENTS OF COPOLYMERS IN RELATION TO THE DISTRIBUTION OF POLAR MONOMER UNIT SEQUENCES 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...

Citation Formats

B. L. Türker and S. Gumus, “Molecular orbital treatment of some endohedrally doped C-60 systems,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 145–162, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62496.