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A systematic theoretical investigation of the relationship between heats of detonation and NBO charges and 15N NMR chemical shifts of nitro groups in nitramines and nitro paraffins

✍ Scribed by Samuel P. Hernández-Rivera; Ricardo Infante-Castillo

Book ID
108286126
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
387 KB
Volume
960
Category
Article
ISSN
0166-1280

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Predicting heats of explosion of nitrate
Predicting heats of explosion of nitrate esters through their NBO charges and 15N NMR chemical shifts on the nitro groups
✍ Samuel P. Hernández-Rivera; Ricardo Infante-Castillo 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 273 KB

Employing natural bond orbital (NBO) charge analysis and 15 N NMR chemical shifts of nitro groups ( 15 N Nitro ) as independent variables, a good theoretical quantitative model was built to predict the heats of explosion for 20 nitrate esters. All calculations, including optimizations, charge analys