Prediction of Monomer Reactivity in Radical Copolymerizations from Transition State Quantum Chemical Descriptors

Tan, Zhengde; Deng, Jiyong; Zhang, Shihua; Yu, Xinliang

doi:10.4322/polimeros.2013.089

Cited by 1 publication

(1 citation statement)

References 27 publications

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“…In the work of frequency calculations, it is reasonable that each transition state complex have a single imaginary vibrational frequency (Tan, Deng, Zhang, & Yu, 2013). The intrinsic reaction coordinate (IRC) method was used to verify the results of the transition state and thoroughly investigated the reaction paths to ensure the accuracy of the transition state.…”

Section: Transition State Calculation By Dftmentioning

confidence: 99%

The antioxidant activity and active sites of delphinidin and petunidin measured by DFT, in vitro chemical‐based and cell‐based assays

Chen

et al. 2019

J Food Biochem

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A computational DFT B3LYP method with 6‐311G (d,p) basis set, the in vitro chemical‐based and cellular antioxidant activity (CAA) assays were applied in this study to explain the structure–antioxidant activity relationships of delphinidin and petunidin. The compound molecular structures, spectral properties, frontier orbital energy, and transition state of delphinidin and petunidin were compared. In transition state, the result of the active site (O21–H32 and O22–H33) was consistent with the result of bond length. The frontier orbital theory results indicated that the probable antioxidant activity order was petunidin (0.09126 a.u.) > delphinidin (0.09175 a.u.), which agreed well with the cell‐based antioxidant activity determined by CAA. However, the order of ABTS•+ and DPPH radical scavenging activity was delphinidin > petunidin. Our study could help to provide a rational approach for the investigation of antioxidant activity of phytochemicals. Practical applications As anthocyanins, delphinidin and petunidin with great antioxidant activity are widely found in various fruits and vegetables. However, there are many kinds of methods used to measure their antioxidant activity and the antioxidant mechanism which are not concrete and clear. Therefore, it is crucial to study the antioxidant actvity of anthocyanins utilizing the DFT method combined with in vitro chemical‐based and cell‐based assays. Our study could contribute not only to the elucidation of chemical mechanism of antioxidants and exploration the structural features in essence, but also to promote the further development of phytochemicals in the field of food chemistry and pharmacy.

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Section: Transition State Calculation By Dftmentioning

confidence: 99%

The antioxidant activity and active sites of delphinidin and petunidin measured by DFT, in vitro chemical‐based and cell‐based assays

Chen

et al. 2019

J Food Biochem

View full text Add to dashboard Cite

show abstract

Prediction of Monomer Reactivity in Radical Copolymerizations from Transition State Quantum Chemical Descriptors

Cited by 1 publication

References 27 publications

The antioxidant activity and active sites of delphinidin and petunidin measured by DFT, in vitro chemical‐based and cell‐based assays

The antioxidant activity and active sites of delphinidin and petunidin measured by DFT, in vitro chemical‐based and cell‐based assays

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