Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups
المؤلفون المشاركون
Infante-Castillo, Ricardo
Hernández-Rivera, Samuel P.
المصدر
Advances in Physical Chemistry
العدد
المجلد 2012، العدد 2012 (31 ديسمبر/كانون الأول 2012)، ص ص. 1-11، 11ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2012-08-30
دولة النشر
مصر
عدد الصفحات
11
التخصصات الرئيسية
الملخص 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.
نمط استشهاد جمعية علماء النفس الأمريكية (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
نمط استشهاد الجمعية الأمريكية للغات الحديثة (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
نمط استشهاد الجمعية الطبية الأمريكية (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
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-461887
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر