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