A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones
2021 ◽
Vol 43
(1)
◽
pp. 25-25
Keyword(s):
The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.
2008 ◽
Vol 129
(21)
◽
pp. 214105
◽
Keyword(s):
2008 ◽
Vol 63
(3)
◽
pp. 321-330
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DENSITY FUNCTIONAL THEORY STUDY ON THE MECHANISM OF TRIMETHYLAMINE-CATALYZED BAYLIS–HILLMAN REACTION
2010 ◽
Vol 09
(supp01)
◽
pp. 65-75
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1992 ◽
Vol 96
(7)
◽
pp. 5441-5447
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2009 ◽
Vol 113
(48)
◽
pp. 20719-20724
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