Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzenes

Date

2005-07-11

Author

Türker, Burhan Lemi

Metadata

Show full item record

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

Item Usage Stats

51
views

0
downloads

Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzene type explosives is investigated by using a topological approach. It has been found that the sensitivity increases with decreasing of a previously defined upper bound (U) of the deepest lying molecular orbital energy, x(1), or the fourth coefficient (a(4)) of the secular polynomial of the molecular graph of the isoconjugate hydrocarbon system within the Huckel molecular orbital framework.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62339

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2005.01.040

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Structure and electronic properties of heterofullerene C30B15N15 Erkoç, Şakir (Elsevier BV, 2004-09-27) Structure and electronic properties of heterofullerene C30B15N15 has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism and density functional theory at B3LYP level including MP2 correlation correction. The structure has been found stable in the ground state but endothermic. The isolated C30B15N15 has a net dipole moment value of about 3 Debyes, and frontier molecular orbital energy gap value of about I eV. These properties make this ...
The strong dimer of Ge-60, Ge-116 Türker, Burhan Lemi (Elsevier BV, 2004-03-01) The strong dimer of Ge-60, Ge-116, is considered for MNDOd and AM1 type semiempirical quantum chemical calculations within the limitations of restricted Hartree-Fock formalism. Both methods predict this, yet non-existent, structure to be stable but highly endothermic. Some geometrical and quantum chemical data are presented.
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 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 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.

Citation Formats

B. L. Türker, “Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzenes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 85–87, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62339.