Quantum-chemical simulation of the synthesis of structural fragments of humic substances analogs
Tóm tắt
Semiempirical calculations by the PM3 method were used to optimize the structural fragments of the precursors of synthetic humic and fulvic acids. Changes in the thermodynamic parameters (enthalpy of formation, entropy, and Gibbs energy) were determined and a conclusion was drowm if the postulated processes are thermodynamically possible.
Tài liệu tham khảo
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