کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
585092 | 877906 | 2006 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بهداشت و امنیت شیمی
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![عکس صفحه اول مقاله: Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers Quantum chemical study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers](/preview/png/585092.png)
چکیده انگلیسی
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 NNO2 and CNO2 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 137, Issue 3, 11 October 2006, Pages 1333-1344
Journal: Journal of Hazardous Materials - Volume 137, Issue 3, 11 October 2006, Pages 1333-1344
نویسندگان
Lemi Türker, Taner Atalar,