Structural and electronic properties of 'benzorods'

2003-11-03
Erkoc, F
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
152
views
0
downloads
The structural and electronic properties of benzorods, carbon nanorods made of benzen molecules, have been investigated systematically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at AM1-RUF level. The benzorod represented by nC6 contains n benzonoid rings placed parallel to each other forms a stable structure.
Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics
https://hdl.handle.net/11511/64147
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Department of Physics, Article

Suggestions

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.
Structural and electronic properties of guanine and guanosine
Erkoc, F; Erkoç, Şakir (Elsevier BV, 2002-08-16)
The structural and electronic properties of guanine and guanosine have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems have been optimized considering the semi-empirical molecular orbital theory at the level of Austin model 1, and the electronic properties of the systems have been calculated by ab initio restricted Hartree-Fock with including full MP2 correlation correction in their ground state.
Structural and electronic properties of single-wall GaN nanotubes: semi-empirical SCF-MO calculations
Erkoc, S; Malcıoğlu, Osman Barış; Tasci, E (Elsevier BV, 2004-04-09)
The structural and electronic properties of armchair and zigzag models of single-wall GaN nanotubes have been investigated by performing semi-empirical molecular orbital self-consistent field calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and endothermic. The armchair model has zero net dipole moment, whereas the zigzag model has nonzero net dipole moment. It has been found that GaN armchair tube with even number of hexagonal rings on t...
Structural and electronic properties of HEME and HEME-X; X = O-2, CO, NO
Erkoç, Şakir; Erkoc, F (Elsevier BV, 2001-07-16)
The structural and electronic properties of HEME and HEME-X (X = O-2, CO, NO) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 calculations. The optimized structure and the electronic properties of the molecules are obtained.
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
F. Erkoc, “Structural and electronic properties of ‘benzorods’,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 157–166, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64147.
METU IIS - Integrated Information Service open@metu.edu.tr