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-Reference-Cited by-同舟云学术

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

Published:2010-11 Issue:1-3 Volume:960 Page:57-62
ISSN:0166-1280
Container-title:Journal of Molecular Structure: THEOCHEM
language:en
Short-container-title:Journal of Molecular Structure: THEOCHEM

Author:

Hernández-Rivera Samuel P.,Infante-Castillo Ricardo

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference26 articles.

1. Relation entre La Structure Electronique et la Sensibilité au Choc des Explosifs Secondaires Nitrés. Critère Moléculaire de Sensibilité II. Cas des esters nitriques

2. Role of Solubilized Water in the Reverse Ionic Liquid Microemulsion of 1-Butyl-3-methylimidazolium Tetrafluoroborate/TX-100/Benzene

3. A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules

4. New aspects of initiation reactivities of energetic materials demonstrated on nitramines☆☆☆

5. Predicting heats of detonation using quantum mechanical calculations

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4. Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity;The Journal of Physical Chemistry C;2014-10-07

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