Research Article
Synthesis and Antioxidant Activities of Novel 5-Chlorocurcumin, Complemented by Semiempirical Calculations
Table 1
Mulliken charges for 5-chlorocurcumin using AM1, PM3, and MNDO methods.
| Atoms | AM1/charges | PM3/charges | MNDO/charges |
| C(1) | | | | C(2) | | | | C(3) | | | | C(4) | | | | C(5) | | | | C(6) | | | | C(7) | | | | C(8) | | | | C(9) | | | | C(10) | | | | C(11) | | | | C(12) | | | | C(13) | | | | C(14) | | | | C(15) | | | | C(16) | | | | C(17) | | | | C(18) | | | | C(19) | | | | O(20) | | | | O(21) | | | | Cl(22) | | | | O(23) | | | | O(24) | | | | C(25) | | | | O(26) | | | | C(27) | | | | H(28) | | | | H(29) | | | | H(30) | | | | H(31) | | | | H(32) | | | | H(33) | | | | H(34) | | | | H(35) | | | | H(36) | | | | H(37) | | | | H(38) | | | | H(39) | | | | H(40) | | | | H(41) | | | | H(42) | | | | H(43) | | | | H(44) | | | | H(45) | | | | H(46) | | | |
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