Some endohedrally beryllium doped C-116 structures - PM3 treatment

Date

2002-07-26

Author

Türker, Burhan Lemi

Metadata

Show full item record

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

Item Usage Stats

28
views

0
downloads

Endohedrally Be species doped C-116, the strong dimer of C-60, structures are considered for PM3 (RHF) type semiempirical quantum chemical treatment. The structures were found to be stable but endothermic. However, Be@C-116 was found to be more stable and less endothermic than C-116 and Be-2@C-116 even found to be more stable and less endothermic than the others. The probable causes for this behavior are discussed.

Subject Keywords

C-116, Strong dimer, C-60 dimer, Endohedral doping, PM3 calculations

URI

https://hdl.handle.net/11511/62273

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00150-1

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2 Türker, Burhan Lemi (2001-07-30) Endohedrally Be and Be+2 doped Si-60 structures, Be@Si-60 and Be+2C@Si-60 are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The highly endothermic but stable structures are expected as the result of the calculations. Some donor-acceptor type electronic interaction between the dopants, Be and Be+2, and Si-60 cage occurs, causing some geometry distortions leading to high dipole moments as well as affecting the molecular orbitals
Some endohedrally carbon doped C-60 systems: AM1 treatment Türker, Burhan Lemi (Elsevier BV, 2004-06-22) Endohedrally carbon doped C-60 systems, nC@C-60, with n = 1, 5, 10, 15 as well as [C@C-60](+2) and [5C@C-60](+2) forms have been subjected to AM I (RHF) type semiempirical quantum chemical analysis. The results indicate that they are stable but endothermic structures. The endohedral dopants have some influence on the molecular orbital properties of the cage and this effect gets more pronounced as the number of dopants increases. Calculated vibrational spectra are presented.
Endohedrally palladium doped Si-60-ZINDO/1 treatment Türker, Burhan Lemi (2001-07-16) Endohedrally palladium atom doped Si-60, Pd@Si-60 is compared with Si-60 molecule structurally and quantum chemically by using ZINDO/1 (RHF) type semiempirical approach. The results indicate that donor-acceptor type pi -interaction between the Pd atom and Si-60 cage should occur, thus the dopant atom causes some geometry distortions and affects the molecular orbitals of Si-60.
A theoretical study on the strong codimer of C-60 and Si-60, C58Si58 Türker, Burhan Lemi (2001-07-09) The strong codimer Of C-60 and Si-60 that is C58Si58 is considered for AM1 type semiempirical molecular orbital treatment at the, restricted Hartree-Fock level. The results reveal that C58Si58 structure should be highly endothermic but a stable molecule. The structure is expected to have some nonlinear properties.
A DFT study on nitrotriazines Türker, Burhan Lemi; Atalar, Taner; Gumus, Selcuk; Camur, Yakup (2009-08-15) In this study, all possible mono-, di- and tri-nitro-substituted triazine compounds have been considered as potential candidates for high-energy density materials (HEDMs) by using quantum chemical treatment. Geometric and electronic structures, thermodynamic properties and detonation performances of these nitro-substituted triazines have been systematically studied using density functional theory (DFT, B3LYP) at the level of 6-31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p) and cc-pVDZ basis sets. Moreover...

Citation Formats

B. L. Türker, “Some endohedrally beryllium doped C-116 structures - PM3 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 127–132, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62273.