Quantum Chemical Insight into Molecular Structure, Spectroscopic and Nonlinear Optical Studies on Methylene bis(dithiobenzoate)

Avcı, Davut; Bahçelī, Semīha

doi:10.1134/s0030400x21090071

Cited by 1 publication

(1 citation statement)

References 33 publications

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“…The hybrid methods of B3LYP (Becke-3 exchange with Lee-Yang-Parr gradient-corrected correlation functional) and B3PW91 (B3 exchange + PW91 correlation) are the most used in the calculation of organic matter [28]. Both B3LYP and B3PW91 are exchange-correlated general functions with similar calculated results [29], but the specific results are related to the studied substances.…”

Section: Theoretical Calculationmentioning

confidence: 99%

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

Sun,

Wang,

et al. 2023

Foods

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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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Section: Theoretical Calculationmentioning

confidence: 99%