Structural and electronic properties of borazine cyclacenes

Date

2001-05-04

Author

Erkoç, Şakir

Metadata

Show full item record

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

Item Usage Stats

151
views

0
downloads

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.

Subject Keywords

Borazine, Cyclacenes, AM1 method

URI

https://hdl.handle.net/11511/56370

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(00)00735-1

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of perchlorocoronene Erkoç, Şakir; Erkoc, F; Turker, L (2001-01-15) 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.
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 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 rubreneperoxides Erkoç, Şakir (2002-02-14) The structural and electronic properties of rubrene and three rubreneperoxide isomers have been investigated by performing molecular mechanics and semi-empirical AMI molecular-orbital self-consistent field calculations. It has been found that isolated rubrene and rubreneperoxide isomers have non-planar structure, and are stable but endothermic.
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.

Citation Formats

Ş. Erkoç, “Structural and electronic properties of borazine cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 153–156, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56370.