Impact sensitivity of aryl diazonium chlorides: Limitations of molecular and solid-state approach

Add time:07/19/2019    Source:sciencedirect.com

The mechanism of the compression-induced decomposition of aryl diazonium chlorides is proposed on the basis of quantum-chemical calculations of both the isolated cations and crystalline materials. The electron transfer from the anion to the cation, followed by the crystal decomposition, is observed with the rise of pressure. Taking the known nature of the structural changes in cations undergone upon reduction, five structural, vibrational and electronic determinants of impact sensitivity are found. Thus, a correlation (R2 = 0.79) between the experimentally known impact sensitivity of 40 different aryl diazonium cations and the developed empirical function Ω, which includes the above-mentioned parameters, is obtained. Meanwhile, an abnormal impact sensitivity of 4-nitrobenzenediazonium chloride (4 J) compared to the parent benzenediazonium chloride (3 J) is rationalized on the basis of first-principles calculations of the latter and its three nitro derivatives. Using our recently proposed solid-state criteria of impact sensitivity, another empirical function Ω was developed being able to predict impact sensitivity of these four salts with very good confidence (R2 = 0.97).

We also recommend Trading Suppliers and Manufacturers of 4-nitrobenzenediazonium chloride (cas 100-05-0). Pls Click Website Link as below: cas 100-05-0 suppliers

Prev:Bioaugmentation of a 4-Chloronitrobenzene (cas 100-00-5) contaminated soil with Pseudomonas putida ZWL73
Next:Transmission of p-Anisic acid (cas 100-09-4) through nanofiltration and goat membranes)