Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers

Date

2006-10-11

Author

Türker, Burhan Lemi
Atalar, Taner

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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.

Subject Keywords

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

URI

https://hdl.handle.net/11511/62467

Journal

JOURNAL OF HAZARDOUS MATERIALS

DOI

https://doi.org/10.1016/j.jhazmat.2006.05.015

Collections

Department of Chemistry, Article

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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.