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Theoretical Simulation of Near-Infrared Spectrum of Piperine: Insight into Band Origins and the Features of Regression Models
We investigated the near-infrared spectrum of piperine using quantum mechanical calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM [PM6:B3LYP/6-311++G(2df, 2pd)] that yielded a simulated spectrum with varying accuracy versus computing time factor. We performed vibration...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
SAGE Publications
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8320572/ https://www.ncbi.nlm.nih.gov/pubmed/34236925 http://dx.doi.org/10.1177/00037028211027951 |