Evaluation of Quantum Chemical Methods and Basis Sets Applied in the Molecular Modeling of Artemisinin

@inproceedings{Santos2013EvaluationOQ,
  title={Evaluation of Quantum Chemical Methods and Basis Sets Applied in the Molecular Modeling of Artemisinin},
  author={C{\'e}lia Santos and Cleison Carvalho Lobato and Josinete B. Vieira and Davi S. B. Brasil and Alaan Ubaiara Brito and Williams Jorge C. Mac{\^e}do and Jos{\'e} Carlos Tavares Carvalho and Jos{\'e} C. Pinheiro},
  year={2013}
}
In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artemisinin in the region of the endoperoxide ring compared to crystallographic data. We also classify these methods using statistical analysis. The results of PCA were based on three main components, explaining 98.0539% of the total variance, for the geometrical parameters C3O13… CONTINUE READING

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