A theoretical study on the strong codimer of C-60 and Si-60, C58Si58

2001-07-09
Türker, Burhan Lemi
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
155
views
0
downloads
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.
AM1 calculations, C-60; Si-60, Strong dimer, C58Si58
https://hdl.handle.net/11511/62342
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Department of Chemistry, Article

Suggestions

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
The effect of para-cyclophane structure on cyclacenes
Türker, Burhan Lemi (2000-02-01)
Semiempirical molecular orbital treatment at the level of AMI type has been performed on the Huckel type cyclacenes having the normal and the skew type para-cyclophane moiety embedded into their structures. The cyclophane effect is found to be operative on the lower members by veiling the cryptoannulenic effect which is influential on the heats of formation values and the frontier molecular orbital energies of the higher members as well as the parent cyclacenes.
Development of the methodology for the synthesis of bis-aminoinositols
Çokol, Nalan Korkmaz; Balcı, Metin; Department of Chemistry (2011)
Cyclitols are cyclic compounds having hydroxyl groups which attached to different carbons on the ring. Cyclitols have attracted a great deal of attention for having diverse biological activities. Cyclic alcohols play an important role in biological processes such as inhibition of glycosidase, cellular recognition, and signal transduction. In addition to this, these compounds are very important molecules due to being capable of using while synthesizing natural products or pharmaceuticals. In this study, deve...
Some properties of cyclacenes and silacyclacenes
Türker, Burhan Lemi; Celebi, N (1997-04-01)
Various Huckel type cyclacenes and silacyclacenes are subject to semi-empirical molecular orbital treatment at the level of AMI type. Cyclacenes having silicon atom at the peri and fusion points of arenoid rings as well as all-silated cyclacenes are considered. The cryptoannulenic effects, frontier molecular orbital energies, geometries and polarizabilities of these structures have been examined.
A theoretical study of the cycloaddition between cyclopentadiene and allylideneammonium cation: An AM1 study
Zora, Metin (2002-12-09)
The Diels-Alder reaction between cyclopentadiene and allylideneammonium cation has been studied by means of AMI semiempirical method. Allylideneammonium cation can add to cyclopentadiene via its either C=C or C=N bond. For each cycloaddition, four reactive channels have been characterized corresponding to the endo-s-trans, endo-s-cis, exo-s-trans and exo-s-cis approach modes. The results indicate that C=C bond of allylideneammonium cation is more reactive as dienophile than its C=N bond in reaction with cyc...
Citation Formats
B. L. Türker, “A theoretical study on the strong codimer of C-60 and Si-60, C58Si58,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 151–155, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62342.
METU IIS - Integrated Information Service open@metu.edu.tr