1. Using Gaussian

3. Spin Works 4
NMR - levetiracetam

4. Integration
Signal intensity
#protons

5. 14H=
H8,H9,H100.87
H24.4 or (1.7 & 1.9 ?)

6. Shielded Protons
Magnetic field strength must be increased for a shielded proton to flip at the same frequency.
=>

7. The NMR Graph
Depending on their chemical environment, protons in a molecule are shielded by different amounts.
=>

13. # nmr=giao b3lyp/6-31+g(2d,2p) scrf=(solvent=water)
Wrong. no reference shielding. TMS value needed!

16. Carbon-13 12C has no magnetic spin.
13C has a magnetic spin, but is only 1% of the carbon in a sample.
The gyromagnetic ratio of 13C is one-fourth of that of 1H.
Signals are weak, getting lost in noise.
Hundreds of spectra are taken, averaged.
Resonance frequency is ~ one-fourth, 15.1 MHz instead of 60 MHz.
Peak areas are not proportional to number of carbons.
Carbon atoms with more hydrogens absorb more strongly.
It is unlikely that a 13C would be adjacent to another 13C, so splitting by carbon is negligible.
13C will magnetically couple with attached protons and adjacent protons.
These complex splitting patterns are difficult to interpret.
To simplify the spectrum, protons are continuously irradiated with “noise,” so they are rapidly flipping.
The carbon nuclei see an average of all the possible proton spin states.
Thus, each different kind of carbon gives a single, unsplit peak.

17. Output file:
SCF GIAO Diamagnetic Magnetic shielding tensor (ppm):
1 C Isotropic =
XX= YX= ZX=
XY= YY= ZY=
XZ= YZ= ZZ=
SCF GIAO Paramagnetic Magnetic shielding tensor (ppm):
1 C Isotropic =
XX= YX= ZX=
XY= YY= ZY=
XZ= YZ= ZZ=
SCF GIAO Magnetic shielding tensor (ppm):
1 C Isotropic = Anisotropy =
XX= YX= ZX=
XY= YY= ZY=
XZ= YZ= ZZ=
Eigenvalues:
Eigenvectors:
(1)
(2)
(3)

18. Output file:
Excited State 1: Singlet-A eV nm f=0.0277
43 ->
44 ->
46 ->
46 ->
Excited State 2: Singlet-A eV nm f=0.0006
45 ->
45 ->
45 ->
45 ->
46 ->
ResultsUV spectrum
# td=(nstates=10) b3lyp/6-31+g(2d,2p)
scrf=(solvent=water)

19. Simulated UV-Vis transitions of imatinib in water
Peak (nm) f
Transitions
Contributions (%)
320.1
0.1654
HL+1
75.46
296.3
0.3322
HL+2
92.48
284.5
0.4704
H-3L+1
87.91
276.3
0.4821
HL+3
81.92
262.4
0.2544
H-6L
H-3L+2
29.79
25.06
236.8
0.3153
HL+5
34.52
205.2
0.2360
H-10L+2
35.17

20. Relaxed PES (Potential Energy Surface) scan
#opt=(z-matrix) am1 geom=connectivity
0 1 C
C B1
C B A1
C B A D1
N B A D2
C B A D3
C B A D4
……. D
D S D D

22. Boat, half-boat, chair, twisted
Conformations of cyclic
molecules
piperazine

23. LUMO
LUMO+1
HOMO
EditMOs…

24. BZP benzyl-piperazine MBZP methyl-benzyl-piperazine