Quantum Chemical Simulation of Phenol-Formaldehyde Resin Carbonization in the Presence of Phosphoric Acid: Computational Evidence of Michaelis–Arbuzov-Type Reaction
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https://figshare.com/articles/dataset/Quantum_Chemical_Simulation_of_Phenol_Formaldehyde_Resin_Carbonization_in_the_Presence_of_Phosphoric_Acid_Computational_Evidence_of_Michaelis_Arbuzov_Type_Reaction/2423068
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资源简介：
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.
创建时间：
2016-02-19
