Table 1 The optimized energies of the molecules shown in Scheme 2 . (au) Molecule
From: Ab Initio Studies of the Reaction of Hydrogen Transfer from DNA to the Calicheamicinone Diradical
Energy | ||||||
|---|---|---|---|---|---|---|
HF/6-31G* | LMP2/6-31G*//HF/6-31G* | |||||
Calicheamicinone diradical (1) | M = 3 | M = 1 | M = 3 | M = 1 | ||
−1478.62907 | −1478.51701 | −1481.81614 | −1481.72662 | |||
Deoxyribose phosphate (2) | M = 1 | M= 1 | ||||
−1060.58816 | −1062.53345 | |||||
Deoxyribose phosphate monoradical (3) | M = 2 | M= 2 | ||||
−1059.95348 | −1061.89308 | |||||
Calichaemicinone monoradical (4) | −1479.28075 | −1482.48727 | ||||
Calicheamicinone monoradical (5) | −1479. 28211 | −1482.48919 | ||||
Calicheamicinone (6) | M = 1 | M= 1 | ||||
−1479.93989 | −1483.15674 | |||||
Deoxyribose phosphate monoradical (7) | M = 2 | M= 2 | ||||
−1059.95809 | −1061.90023 | |||||
Peroxydeoxyribose phosphate | ||||||
Monoradical (8) (R) | −1209.59728 | −1211.88951 | ||||
(S) | −1209.59603 | −1211.88841 | ||||
Peroxydeoxyribose phosphate | ||||||
Monoradical (9) (R) | −1209.59800 | −1211.89089 | ||||
(S) | −1209.60854 | −1211.90442 | ||||
O2 | M = 3 | M= 3 | ||||
−149.59826 | −149.94639 | |||||