Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

2017 ◽  
Vol 121 (48) ◽  
pp. 9392-9400 ◽  
Author(s):  
Kamal Sharkas ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Order Perturbation ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Complete Active Space ◽  
Dissociation Energies ◽  
Pair Density ◽  
Second Order Perturbation Theory

The Theory Investigation for the Antioxidant Activity of Phloretin: A Comparation with Naringenin

2014 ◽  
Vol 513-517 ◽  
pp. 359-362
Author(s):  
Ming Xun Yan ◽  
Jin Dong Gong ◽  
Ping Shen ◽  
Chang Ying Yang
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Radical Scavenging ◽  
Basis Set ◽  
Hydroxyl Groups ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Radical Scavenging Properties

Density functional theory (DFT) calculations, based on B3LYP/6-311G (d, p) basis set, were performed to evaluate the OH bond dissociation energies (BDEs) for phloretin, compared with naringenin, in order to assess the contribution of hydroxyl groups at different position to the radical-scavenging properties. It is indicated clearly that A6 OH is determined as the weakest O-H bond, give rise to the smallest BDE, 73.98 kcal/mol. BDE of B4 OH decreases 2.5 kcal/mol in benzene, very close to that of A6OH, indicated that B4 OH group is also mainly contributed to the reaction with free radicals, especially in non-polar environments.

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