Concepedia

Tunable ESIPT reaction and antioxidant activities of 3-hydroxyflavone and its derivatives by altering atomic electronegativity

Chaofan Sun, Huifang Zhao, Xiaochun Liu, Hang Yin, Ying Shi

Organic Chemistry Frontiers · 2018 · 105 citations · 53 references

DOI

Concepts

Abstract

3-HTF easiest to carry out ESIPT reaction would exhibit the highest efficient antioxidant activity among the three compounds.

References

53

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

, , +16

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

, , +12