Abstract
Quantum-chemical semiempirical simulation of phenol-formaldehyde resin carbonization was performed by PM6 method, resulting in atomic level models of neat and P-doped disordered carbon structures. Mechanisms of curved-plane carbon fragments formation from postpolymeric chains is discussed, supported by change in statistic characteristics of the clusters. Transformation of phosphoric esters to phosphonates by Michaelis–Arbuzov-type reaction is described.
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