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

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

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

Dynemicin drawn with maestro

Anthroquinone portion

dynemicin

HOMO (a.u.)0.3329

HOMO (a.u.) 0.3329

• 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

Dynemicin Mulliken and Lowdin---Calculated Charges---

Atom Mulliken Lowdin1 C -4 -42 C -4 -43 C -4 -44 C -4 -45 C -3.98 -3.986 C -3.42 -3.277 C -0.87 -0.828 C 3.89 3.619 C 3.99 3.98

10 C 3.77 3.4811 C -2.81 -2.5612 C -2.6 -2.4913 C -3.96 -3.9414 C -4 -3.9915 H -1 -116 H -1 -117 H 0.98 0.9718 O -2 -1.9819 O -2 -220 O -2 -221 O -2 -222 O -2 -223 H -1 -124 H -1 -125 H -1 -1

25 H -1 -126 C -0.52 -0.4827 C 2.2 2.0528 C 3.86 3.7929 C 3.94 3.8130 C 3.65 3.531 C 1.88 1.7832 N 5 533 H 1 134 C 4 435 C 3.76 3.7636 C 3.97 3.9637 C 3.52 3.5338 C 3.21 3.2439 H 0.82 0.840 H 0.91 0.941 H 1 142 C 0.06 0.1243 H 0.28 0.2244 H -0.34 -0.345 H -0.07 -0.0746 C -3.63 -3.5247 O -2 -248 O -1.96 -1.9549 H 0.03 0.0750 O -1.23 -0.9851 C 1.55 1.3152 H -0.05 0.0753 H -0.05 -0.0554 H 0.16 0.1255 C 3 356 C 2.81 2.857 O -0.77 -0.49

This one is j5

RHF-STO-3GLowest MO Eigen value (a.u.)

-23.0846

Highest MO Eigen value (a.u.) 3.1538HOMO (a.u.) 0.3329LUMO (a.u.) 0.3460.HOMO-LUMO gap, delta E (a.u.) 0.0131

Drawn in macmol