Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups
Joint Authors
Infante-Castillo, Ricardo
Hernández-Rivera, Samuel P.
Source
Advances in Physical Chemistry
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-08-30
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO) charge and 15N NMR chemical shifts of the nitro groups (15NNitro) as structural parameters.
The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data.
The prediction ability of the model was assessed by the leave-one-out cross-validation method.
The cross-validation results show that the model is significant and stable and that the predicted accuracy is within 0.146 MJ kg−1, with an overall root mean squared error of prediction (RMSEP) below 0.183 MJ kg−1.
Strong correlations were observed between the heat of explosion and the charges (R2 = 0.9533) and 15N NMR chemical shifts (R2 = 0.9531) of the studied compounds.
In addition, the dependence of the heat of explosion on the presence of activating or deactivating groups of nitroaromatic explosives was analyzed.
All calculations, including optimizations, NBO charges, and 15NNitro NMR chemical shifts analyses, were performed using density functional theory (DFT) and a 6-311+G(2d,p) basis set.
Based on these results, this practical quantitative model can be used as a tool in the design and development of highly energetic materials (HEM) based on nitroaromatic compounds.
American Psychological Association (APA)
Infante-Castillo, Ricardo& Hernández-Rivera, Samuel P.. 2012. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-11.
https://search.emarefa.net/detail/BIM-461887
Modern Language Association (MLA)
Infante-Castillo, Ricardo& Hernández-Rivera, Samuel P.. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups. Advances in Physical Chemistry No. 2012 (2012), pp.1-11.
https://search.emarefa.net/detail/BIM-461887
American Medical Association (AMA)
Infante-Castillo, Ricardo& Hernández-Rivera, Samuel P.. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups. Advances in Physical Chemistry. 2012. Vol. 2012, no. 2012, pp.1-11.
https://search.emarefa.net/detail/BIM-461887
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-461887