Structural and electronic properties of perchlorocoronene

Date

2001-01-15

Author

Erkoç, Şakir
Erkoc, F
Turker, L

Metadata

Show full item record

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

Item Usage Stats

200
views

0
downloads

The structural and electronic properties of perchlorocoronene (C24Cl12) have been investigated theoretically by using semiempirical molecular orbital theory at the level of AM1 calculations. The optimized structure and the electronic structure of the molecule are obtained.

Subject Keywords

Coronene, AM1 method

URI

https://hdl.handle.net/11511/57211

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(00)00590-x

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of PFOS and LiPFOS Erkoç, Şakir; Erkoc, F (2001-08-13) The structural and electronic properties of perfluorinated surfactants perfluorooctane sulfonate (PFOS) and lithium perfluorooctane sulfonate (LiPFOS) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of AM I calculations. The optimized structure and the electronic properties of the molecules are obtained. (C) 2001 Elsevier Science BN. All rights reserved.
Structural and electronic properties of borazine cyclacenes Erkoç, Şakir (2001-05-04) The structural and electronic properties of borazine cyclacenes (BNn) have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that as the number of borazine rings increases in the arenoid belt the structures become more exothermic.
Structural and electronic properties of single-wall BN nanotubes Erkoç, Şakir (2001-06-15) The structural and electronic properties of armchair and zigzag models of single-wall BN nanotubes have been investigated by performing semi-empirical molecular orbital self-consistent field calculations at the level of the Austin Model 1 (AM1) method within the RHF formulation. It has been found that these structures are stable and exothermic. The armchair model has a zero net dipole moment, whereas the zigzag model has a nonzero net dipole moment. The interfrontier molecular energy gap of these systems ar...
Structural and electronic properties of defected carbon nanocapsules Pekoez, Rengin; Erkoç, Şakir (2007-06-01) Structural and electronic properties of defected carbon nanocapsule systems have been investigated theoretically by performing semi-empirical molecular orbital and density functional theory methods. Geometries of the structures have been optimized by applying PM3 level of calculations within restricted Hartree Fock formalism and electronic information have been obtained by applying B3LYP level of density functional theory calculation using 3-21G basis set. The studied systems include (5,5) and (9,0) single-...
Structural and electronic properties of ajoene molecule Erkoç, Şakir; Sumer, S; Erkoc, F (Elsevier BV, 2003-08-01) The structural and electronic properties of ajoene molecule have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the system has been optimized and the electronic properties of the system considered has been calculated by semiempirical self-consistent-field molecular orbital theory at the AMI level within RHF formalism in its ground state.

Citation Formats

Ş. Erkoç, F. Erkoc, and L. Turker, “Structural and electronic properties of perchlorocoronene,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 159–164, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57211.