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

Date

2001-07-09

Author

Türker, Burhan Lemi

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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.

Subject Keywords

AM1 calculations, C-60; Si-60, Strong dimer, C58Si58

URI

https://hdl.handle.net/11511/62342

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00409-2

Collections

Department of Chemistry, Article

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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.