An AM1 study on C-60@C-180 system

Date

2004-04-09

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

147
views

0
downloads

AM1 type (RHF) semi-empirical calculations are performed on endohedrally C-60 doped C-180 structure to examine the electronic and structural properties. The molecule is found to be stable but endothermic in nature.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62474

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2003.12.023

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

A theoretical study on the simplest fullerene, C-20 - an AM1 treatment Türker, Burhan Lemi (Elsevier BV, 2003-05-05) Within the constraints of AM1 (UHF) type semiempirical quantum chemical treatment, C-20 and its cationic and anionic forms were considered for their stabilities. The results revealed that C-20 has a greater tendency to act as electron acceptor than a donor. C-20(-) and C-20(-2) were found to be even more stable than C-20.
The electronic structure of GanPm(n+m = 5, 17, 29, 35), Ga13P4 (in SiO2) and Ga13P4 (in sodalite) clusters Katırcıoğlu, Şenay (Elsevier BV, 2004-12-31) The electronic structure of optimized GanPm(n+m=5, 17, 29, 35) isomers and Ga13P4 cluster in SiO2 matrix and sodalite cage has been studied by Hartree-Fock theory to find out the effect of cluster size and Ga-O bonds on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap of Gal? clusters can be regulated by both the cluster size and the Ga-O interface satisfied by either SiO2 matrix or sodalite cage. The energy gap between LUMO and HOMO of Ga13P4 (in sodalite) cluster has ...
A theoretical study on a fullerene derivative C54N4 and some of its protonated forms Türker, Burhan Lemi (Elsevier BV, 2004-07-05) Semiempirical quantum chemical calculations at the level of AMI (restricted Hartree-Fock) have been performed on a fullerene derivative, C54N4, theoretically obtained from C-60 and its mono and diprotonated forms. All these structures are stable, but endothermic in nature. Some calculated geometrical and physicochemical properties of these have also been reported.
The positional effect of dodecagonal holes on C-56 structure Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Some C-56 isomers obtained theoretically from C-60 structure by deleting two C-2 units and bonds adjacent to those have been subjected to AM1 (UHF) type semiempirical quantum chemical calculations. Positional effects of dodecagonal (cyclododecahexaene rings) holes on the stabilities are discussed in the case of neutral as well as monovalent cationic form of these species which are all stable but endothermic in nature.
Theoretical investigation of sulforaphane molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-02-14) The structural and electronic properties of the broccoli sulforaphane molecule have been investigated theoretically by performing semi-empirical molecular orbital (PM3) and density functional theory calculations. The geometry of the molecule has been optimized by PM3 method and the electronic properties and the vibrational spectra of the molecule have been calculated by density functional theory in its ground state.

Citation Formats

B. L. Türker and S. Gumus, “An AM1 study on C-60@C-180 system,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 15–18, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62474.