Table 4 Natural bond analysis of transition states of the reactions.

From: Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans

Reactions

Donor NBO (i)

Acceptor NBO (j)

E(2) (kcal.mol−1)

1-C7′-H + HOO•

LP(3)O1

σ*(1)C7′-H

53.1

1-O4-H + HOO•

LP(3)O1

LP*(1)H

99.6

 

LP(3)O4

LP*(1)H

131.4

7-C2-H + HOO•

LP(3)O1

σ*(1)C2-H

45.2

7-O4′-H + HOO•

LP(3)O1

LP*(1)H

98.7

 

LP(3)O4′

LP*(1)H

127.9

9-O4′-H + HOO•

LP(3)O1

LP*(1)H

81.4

 

LP(3)O4′

LP*(1)H

151.2

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