Butein, a more effective antioxidant than α-tocopherol Export

@article{citeulike:3849445, abstract = {The geometries of the butein and its radicals have been optimized by using the density functional theory method. In order to analyze the antioxidant properties of the butein, the ionization potential (IP), the bond dissociation energy (BDE), the highest occupied molecular orbital (HOMO), and the spin density have been calculated. The calculated results reveal that the antioxidant mechanism of the butein corresponds to its H-atom transfer, and that the B-ring of the butein has a strong hydrogen-donated ability and the 4-OH is the active site with the lowest BDE. The calculated results also show that the butein can serve as a powerful antioxidant against DPPH radical, and that the reaction mechanism was described in detail. On the basis of the calculated BDE, one finds that the butein is a more effective antioxidant than the \&\#x3b1;-tocopherol.}, author = {Chen, W. and Song, J. and Guo, P. and Wen, Z.}, citeulike-article-id = {3849445}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/j.theochem.2005.12.035}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/S0166128006000133}, day = {28}, doi = {10.1016/j.theochem.2005.12.035}, issn = {01661280}, journal = {Journal of Molecular Structure: THEOCHEM}, keywords = {-tocopherol, butein, diabetes, vitamin\_e}, month = {April}, number = {1-3}, pages = {161--164}, posted-at = {2009-01-05 13:44:41}, priority = {3}, title = {Butein, a more effective antioxidant than α-tocopherol}, url = {http://dx.doi.org/10.1016/j.theochem.2005.12.035}, volume = {763}, year = {2006} }

TY - JOUR ID - citeulike:3849445 L3 - citeulike-article-id:3849445 N2 - The geometries of the butein and its radicals have been optimized by using the density functional theory method. In order to analyze the antioxidant properties of the butein, the ionization potential (IP), the bond dissociation energy (BDE), the highest occupied molecular orbital (HOMO), and the spin density have been calculated. The calculated results reveal that the antioxidant mechanism of the butein corresponds to its H-atom transfer, and that the B-ring of the butein has a strong hydrogen-donated ability and the 4-OH is the active site with the lowest BDE. The calculated results also show that the butein can serve as a powerful antioxidant against DPPH radical, and that the reaction mechanism was described in detail. On the basis of the calculated BDE, one finds that the butein is a more effective antioxidant than the α-tocopherol. IS - 1-3 JF - Journal of Molecular Structure: THEOCHEM SN - 01661280 EP - 164 TI - Butein, a more effective antioxidant than α-tocopherol VL - 763 SP - 161 KW - -tocopherol KW - butein KW - diabetes KW - vitamin_e AU - Chen, W AU - Song, J AU - Guo, P AU - Wen, Z PY - 2006/04/28/ UR - http://dx.doi.org/10.1016/j.theochem.2005.12.035 ER -