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- 1. Calc ftir –then cite exp • It is characterized by FTIR, 1H NMR, 13C NMR and single crystal X-ray diffraction. • • . In addition, frontier molecular orbitals and Mullikan charge distributions are carried out by using RHF and B3LYP methods • • Synthesized compound has been screened for its antimicrobial activity against different panels of organisms
- 2. Characterization for production paper • Sen it in to “jour of cmputation chemistry” • Take neg comments • Do 2 molecules—put rejecte paper in researchgate • Cause annette belives in you • And that friend of tahira-wants you to
- 3. There are three weak interactions • 22-23-20-SAME AS • 19-18-25-OH’s AND A “O” • 50-43 • NB0—USE GAMMESS/FIREFLY—CHOP MOLECULE UP
- 4. Dynemicin drawn with maestro
- 5. Anthroquinone portion
- 6. dynemicin
- 7. HOMO (a.u.) 0.3329
- 8. HOMO (a.u.) 0.3329
- 9. • A mulliken analysis depends to upon the use of a basis set in which an equivalent number of basis functions as present on each atom in the molecule. For example it is possible to calculate a wave function for a molecule such as water in which all of the basis functions recide on the oxygen atom • If a large enough bases set his used than a quite reasonable wave funtion for the whole molecule can be obtaimed. However, the Mulliken analysis would put the all the charge on the oxygen. this is an extreme example of a general problem
- 10. Dynemicin Mulliken and Lowdin ---Calculated Charges--- Atom Mulliken Lowdin 1 C -4 -4 2 C -4 -4 3 C -4 -4 4 C -4 -4 5 C -3.98 -3.98 6 C -3.42 -3.27 7 C -0.87 -0.82 8 C 3.89 3.61 9 C 3.99 3.98 10 C 3.77 3.48 11 C -2.81 -2.56 12 C -2.6 -2.49 13 C -3.96 -3.94 14 C -4 -3.99 15 H -1 -1 16 H -1 -1 17 H 0.98 0.97 18 O -2 -1.98 19 O -2 -2 20 O -2 -2 21 O -2 -2 22 O -2 -2 23 H -1 -1 24 H -1 -1 25 H -1 -1
- 11. 25 H -1 -1 26 C -0.52 -0.48 27 C 2.2 2.05 28 C 3.86 3.79 29 C 3.94 3.81 30 C 3.65 3.5 31 C 1.88 1.78 32 N 5 5 33 H 1 1 34 C 4 4 35 C 3.76 3.76 36 C 3.97 3.96 37 C 3.52 3.53 38 C 3.21 3.24 39 H 0.82 0.8 40 H 0.91 0.9 41 H 1 1 42 C 0.06 0.12 43 H 0.28 0.22 44 H -0.34 -0.3 45 H -0.07 -0.07 46 C -3.63 -3.52 47 O -2 -2 48 O -1.96 -1.95 49 H 0.03 0.07 50 O -1.23 -0.98 51 C 1.55 1.31 52 H -0.05 0.07 53 H -0.05 -0.05 54 H 0.16 0.12 55 C 3 3 56 C 2.81 2.8 57 O -0.77 -0.49
- 12. This one is j5 RHF-STO-3G Lowest MO Eigen value (a.u.) - 23.0846 Highest MO Eigen value (a.u.) 3.1538 HOMO (a.u.) 0.3329 LUMO (a.u.) 0.3460. HOMO-LUMO gap, delta E (a.u.) 0.0131
- 13. Drawn in macmol

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