A DFT study on nitrotriazines

Türker, Burhan Lemi
Atalar, Taner
Gumus, Selcuk
Camur, Yakup
In this study, all possible mono-, di- and tri-nitro-substituted triazine compounds have been considered as potential candidates for high-energy density materials (HEDMs) by using quantum chemical treatment. Geometric and electronic structures, thermodynamic properties and detonation performances of these nitro-substituted triazines have been systematically studied using density functional theory (DFT, B3LYP) at the level of 6-31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p) and cc-pVDZ basis sets. Moreover, thermal stabilities have been evaluated from the homolytic bond dissociation energies (BDEs). Detailed molecular orbital (MC) investigation has been performed on these potential HEDMs. According to the results of the calculations, mono-, di- and tri-nitro-substituted derivatives of symmetric 1,3,5-triazine have been found to be more stable than their 1,2,3 and 1,2,4 counterparts.


A DFT study on the [VO](1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N2O
FELLAH, MEHMET FERDİ; Önal, Işık (2013-01-01)
The mechanism of direct oxidation of methanol to formaldehyde by N2O has been theoretically investigated by means of density functional theory over an extra framework species in ZSM-5 zeolite represented by a [(SiH3)(4)AlO4](1) [V-O](1+) cluster model. The catalytic reactivity of these species is compared with that of mononuclear (Fe-O)(1+) sites in ZSM-5 investigated in our earlier work at the same level of theory (J. Catal. 2011, 282, 191). The [V-O](1+) site in ZSM-5 zeolite shows an enhanced catalytic a...
Türker, Burhan Lemi (Informa UK Limited, 2009-01-01)
A quantum chemical study, based on DFT theory is presented which considers certain selenium-containing naphthalene derivatives, including a keto group together with a Se atom embedded in either a five- or six-membered ring fused with naphthalene moiety. The corresponding enol structures also are considered. The quantum chemical and IR data collected are analyzed and NICS(0) values have been obtained.
A DFT study on disubstituted R-hexahelicenes having donor/acceptor groups
Türker, Burhan Lemi; Bayar, Caglar Celik (2010-06-02)
In order to investigate the positional effects of both -NH2 and -NO2 groups over the quantum chemical properties of hexahelicene, sixteen different types of terminal donor/acceptor (-NH2/-NO2) disubstituted R-hexahelicenes (Hn, n = 1-16) have been designed and theoretically investigated by DFT method at B3LYP/6-31G(d) level. The electronic and thermodynamical properties and molecular orbitals of hexahelicene and all Hn compounds have been discussed. NICS(0) calculations have been performed for all the rings...
An ONIOM and DFT Study of Water and Ammonia Adsorption on Anatase TiO2 (001) Cluster
Erdogan, Rezan; Önal, Işık (2011-08-05)
Density functional theory (DFT) calculations at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water and ammonia adsorption on anatase TiO2 (001) surface represented by partially relaxed Ti20O35 ONIOM cluster. DFT calculations indicate that water molecule is dissociated on anatase TiO2 (001) surface by a nonactivated process with an exothermic relative energy difference of 58.12 kcal/mol. Dissociation of ammonia molecule on the same surface is energetically more favora...
A DFT Study of Direct Oxidation of Benzene to Phenol by N2O over [Fe(mu-O)Fe](2+) Complexes in ZSM-5 Zeolite
Fellah, Mehmet Ferdi; Pidko, Evgeny A.; van Santen, Rutger A.; Önal, Işık (2011-05-19)
Density functional theory (DFT) calculations were carried out in a study of the mechanism of benzene oxidation by N2O to phenol over an extra framework dimeric [FeOFe](2+) species in ZSM-5 zeolite represented by a [Si6Al2O9H14(Fe(mu-O)Fe)] cluster model. The catalytic reactivity of such a binuclear species is compared with that of mononuclear Fe2+ and (FeO)(+) sites in ZSM-5 investigated in our earlier works at the same level of theory (J. Phys. Chem. C 2009, 113, 15307; 2010, 114, 12580). The activation en...
Citation Formats
B. L. Türker, T. Atalar, S. Gumus, and Y. Camur, “A DFT study on nitrotriazines,” JOURNAL OF HAZARDOUS MATERIALS, pp. 440–448, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57816.