Electronegativity at the Shock Front
Artikel i vetenskaplig tidskrift, 2023

In this work, a scale for pressure-adapted atomic electronegativity is used to make general predictions of bond polarity in H-, C-, N- and O-based compounds experiencing shock conditions. The qualitative picture that emerges is one of increasing polarity of several bonds common in energetic materials. The general predictions made are compared to, and found to support, claims of ionic decomposition routes in compressed nitromethane and nitrate esters at high pressure. Changing electronegativity is also suggested as a factor driving the ionic disproportionation of various molecular phases with compression. Calculations using the eXtreme-Polarizable Continuum Model (XP-PCM) predict increasing energy differences between ground and excited states in non-bonded H, C, N, and O atoms as a function of pressure. This data enables for a discussion on the reliability of electronegativity-based rationales at more extreme thermodynamic conditions.

Chemical Bonding

Bond Polarity

Energetic Materials

High Pressure

Författare

Martin Rahm

Chalmers, Kemi och kemiteknik, Kemi och biokemi

Propellants, Explosives, Pyrotechnics

0721-3115 (ISSN) 1521-4087 (eISSN)

Vol. 48 1 e202100306

Ämneskategorier

Atom- och molekylfysik och optik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1002/prep.202100306

Relaterade dataset

Atoms under pressure [dataset]

URI: https://rahmlab.com/atoms-under-pressure/

Mer information

Senast uppdaterat

2023-02-22