Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms

Date

2008-05-30

Author

Türker, Burhan Lemi
Atalar, Taner

Metadata

Show full item record

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

Item Usage Stats

153
views

0
downloads

An explosive material, cyanogen azide (CN4) and its univalent and divalent anionic and cationic forms have been studied quantum chemically by using different theoretical approaches. In this study, the structures considered have been screened for their relative stabilities. Also, they have been investigated whether the charged forms play a role in the usual explosion process or any electrical charging during storage cause explosion. Various quantum chemical properties are obtained and discussed. It has been found that the univalent cation and anion and divalent cation formations do not cause much change in the molecular structure as compared to the neutral cyanogen azide molecule, whereas the divalent anionic form exhibits drastic changes in the geometry, resulting in bond cleavage to eliminate nitrogen molecule.

Subject Keywords

Environmental Engineering, Waste Management and Disposal, Pollution, Health, Toxicology and Mutagenesis, Environmental Chemistry

URI

https://hdl.handle.net/11511/62699

Journal

JOURNAL OF HAZARDOUS MATERIALS

DOI

https://doi.org/10.1016/j.jhazmat.2007.09.048

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers Türker, Burhan Lemi; Atalar, Taner (Elsevier BV, 2006-10-11) Presently, certain isomeric compounds of NTO and their tautomers have been investigated by performing density functional theory (DFT) calculations at B3LYP/6-31G(d,p) and ROB3P86/6-311G(d,p) levels and also ab initio calculations at RHF/6-311G(d,p) level. The optimized geometries, vibrational frequencies, electronic structures and some thermodynamical values for the presently considered NTO isomers have been obtained in their ground states. Also, detonation performances were evaluated by the Kammlet-Jacobs ...
Sorption of radioactive cesium and barium ions onto solid humic acid Celebi, O.; Kilikli, A.; ERTEN, HASAN NİYAZİ (Elsevier BV, 2009-09-15) In this study, the sorption behavior of two important fission product radionuclides ((137)Cs and (140)Ba) onto sodium form of insolubilized humic acid (INaA) were investigated as a function of time, cation concentration and temperature, utilizing the radiotracer method. The sorption processes are well described by both Freundlich and Dubinin-Radushkevich type isotherms. Thermodynamic constants such as: free energy (Delta G(ads)), enthalpy (Delta H(ads)), entropy (Delta S(ads)) of adsorption were determined....
An ab initio study on ethylenedinitramine and its monovalent ions Türker, Burhan Lemi (Elsevier BV, 2005-02-14) An explosive material, ethylenedinitramine (EDNA), its mono and di aci forms, as well as its monovalent cation and anion forms have been considered for 6-31G (UHF) type ab initio quantum chemical treatment in order to investigate the stability of EDNA in the neutral form and when charges develop on it exposed to electrical fields during the storage, handling or explosion process. The calculations indicate stable species. The aci forms are less stable than EDNA itself and the anion form is more stable than t...
A theoretical study on vomitoxin and its tautomers Türker, Burhan Lemi; Guemues, Selcuk (Elsevier BV, 2009-04-15) In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31 G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V-4 has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V-2 possess the deepest and the highest lying HOMO levels, re...
Numerical prediction of steady-state detonation properties of condensed-phase explosives Cengiz, F.; Ulaş, Abdullah (Elsevier BV, 2009-12-30) Within the scope of this study, a computer code named BARUT-X has been developed to calculate the detonation properties of C-H-N-O based condensed-phase explosives using the Chapman-Jouguet (C-J) theory. Determination of the detonation properties is performed in chemical equilibrium and steady-state conditions. Unlike other codes in the literature which use steepest descent optimization method, BARUT-X uses a nonlinear optimization code based on Generalized Reduced Gradient algorithm to compute the equilibr...

Citation Formats

B. L. Türker and T. Atalar, “Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms,” JOURNAL OF HAZARDOUS MATERIALS, pp. 966–974, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62699.