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Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation

Phthalic acid esters (PAEs) are the most commonly used plasticizers, and long-term or high levels of exposure to PAEs have a huge potential risk to human health. In this study, the theories of Hartree–Fock (HF) and density functional theory (DFT) with different hybrid methods and basis sets were use...

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Detalles Bibliográficos
Autores principales: Sun, Tong, Wang, Yitao, Li, Mingyue, Hu, Dong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10418743/
https://www.ncbi.nlm.nih.gov/pubmed/37569157
http://dx.doi.org/10.3390/foods12152888
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author Sun, Tong
Wang, Yitao
Li, Mingyue
Hu, Dong
author_facet Sun, Tong
Wang, Yitao
Li, Mingyue
Hu, Dong
author_sort Sun, Tong
collection PubMed
description Phthalic acid esters (PAEs) are the most commonly used plasticizers, and long-term or high levels of exposure to PAEs have a huge potential risk to human health. In this study, the theories of Hartree–Fock (HF) and density functional theory (DFT) with different hybrid methods and basis sets were used to calculate the theoretical Raman spectra of five PAEs, and the comparison of calculated spectra between different theories, hybrid methods, and basis sets was conducted to determine the suitable theory with hybrid method and basis set for PAEs. Also, the Raman vibrations were assigned to the Raman peaks of PAEs according to the theoretical and experimental Raman spectra. The results indicate that DFT is more suitable for the theoretical study of PAEs than HF. In DFT, the hybrid method of B3LYP is more applicable to the theoretical study of PAEs than B3PW91, and the basis set of 6-311G(d, p) obtains the most consistent theoretical Raman spectra with the experimental spectra for PAEs. This study finds the optimal combination of the theoretical method and basis set for PAEs, and it will contribute to the establishment of the Raman fingerprint and the development of rapid detection for PAEs in the future.
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spelling pubmed-104187432023-08-12 Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation Sun, Tong Wang, Yitao Li, Mingyue Hu, Dong Foods Article Phthalic acid esters (PAEs) are the most commonly used plasticizers, and long-term or high levels of exposure to PAEs have a huge potential risk to human health. In this study, the theories of Hartree–Fock (HF) and density functional theory (DFT) with different hybrid methods and basis sets were used to calculate the theoretical Raman spectra of five PAEs, and the comparison of calculated spectra between different theories, hybrid methods, and basis sets was conducted to determine the suitable theory with hybrid method and basis set for PAEs. Also, the Raman vibrations were assigned to the Raman peaks of PAEs according to the theoretical and experimental Raman spectra. The results indicate that DFT is more suitable for the theoretical study of PAEs than HF. In DFT, the hybrid method of B3LYP is more applicable to the theoretical study of PAEs than B3PW91, and the basis set of 6-311G(d, p) obtains the most consistent theoretical Raman spectra with the experimental spectra for PAEs. This study finds the optimal combination of the theoretical method and basis set for PAEs, and it will contribute to the establishment of the Raman fingerprint and the development of rapid detection for PAEs in the future. MDPI 2023-07-29 /pmc/articles/PMC10418743/ /pubmed/37569157 http://dx.doi.org/10.3390/foods12152888 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Sun, Tong
Wang, Yitao
Li, Mingyue
Hu, Dong
Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation
title Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation
title_full Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation
title_fullStr Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation
title_full_unstemmed Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation
title_short Raman Spectroscopic Study of Five Typical Plasticizers Based on DFT and HF Theoretical Calculation
title_sort raman spectroscopic study of five typical plasticizers based on dft and hf theoretical calculation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10418743/
https://www.ncbi.nlm.nih.gov/pubmed/37569157
http://dx.doi.org/10.3390/foods12152888
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