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
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 equations, based on the calculated densities and heat of formation values. The homolytic bond dissociation energies (BDEs) (at ROB3P86/6-311G(d,p) level) of N-NO2 and C-NO2 for the molecules were calculated. Moreover, aromatic character of NTO and its isomers and tautomers were investigated by performing NICS calculations using the gauge invariant atomic orbital (GIAO) approach at the B3LYP/6-31G(d,p) and B3LYP/cc-pVDZ levels.


Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms
Türker, Burhan Lemi; Atalar, Taner (Elsevier BV, 2008-05-30)
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 ...
Tunneling effect and impact sensitivity of certain explosives
Türker, Burhan Lemi (Elsevier BV, 2009-09-30)
Certain set of benzenoid nitro compounds are considered for DFT calculations at the level of B3LYP/631G(d). The output data are statistically analyzed in order to get some correlations between the various quantum chemical properties and the impact sensitivities of the compounds considered. Two regression equations are given. All the analyses indicate that the impact sensitivity values of these structures are highly dependent on the lowest unoccupied molecular orbital energy and partially dependent on the hi...
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...
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....
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...
Citation Formats
B. L. Türker and T. Atalar, “Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers,” JOURNAL OF HAZARDOUS MATERIALS, pp. 1333–1344, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62467.