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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
Metadata
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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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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.