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...

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Detalles Bibliográficos
Autores principales: Grabska, Justyna, Beć, Krzysztof B., Mayr, Sophia, Huck, Christian W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: SAGE Publications 2021
Materias:
Special Issue: Honoring Yukio Ozaki
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8320572/
https://www.ncbi.nlm.nih.gov/pubmed/34236925
http://dx.doi.org/10.1177/00037028211027951

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