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UV/vis Spectroscopy = Electronic Spectroscopy What does it monitor / probe? What information about molecule can one obtain?. 1 H NMR: what do you expect to see?. a. a. b. b. c. c. Expected: 3 resonances, 2 -CH 3 (a & c with 6H) and 1 H (b)

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UV/vis Spectroscopy = Electronic Spectroscopy

What does it monitor / probe?

What information about molecule can one obtain?


1H NMR: what do you expect to see?


a

a

b

b

c

c

Expected: 3 resonances, 2 -CH3 (a & c with 6H) and 1 H (b)

( B-H not visible due to broadening)

… plus H’s on cation TEA = [N(CH2CH3)4]+


1H NMR: what do you expect to see?

[Tp*Mo(S)(S4)]—


d

e

f

a

b

c

a

b

c

a

c

f

d

b

e

Mo=S

Mo=O

TEA+

-CH3

TEA+

-CH2-


d

e

Mo=S

Mo=O

f

a

b

c

a

TEA+

-CH3

b

c

TEA+

-CH2-

a

c

b

d

e

f


R1 ≠ R2: How many H’s expected in NMR from pyrazole rings?

All -methyl and ring H’s will be unique: see 6 -Me and 3 ring H


Mass Spectometry Facility rings?

Dr. Arpad Somogyi


Electrospray Ionization Mass Spectrometry ESI-MS rings?

black box

Molecules in gas phase as ions + or -

magnetic field

separates

light and heavy

mass ions

mass

detector



Electrospray ionization method rings?

Electric potential

creates + and - ions

makes tiny droplets

Vacuum removes solvent


All Mo molecules are identified rings?

by a characteristic series of lines:

Mo isotopes: 92Mo, 94Mo, 95Mo, 96Mo, 97Mo, 98Mo,


YELLOW rings?(calculated mass spectrum)

Mass Relative abundance

474.000 6.12

476.000 8.84

477.000 7.34

478.000 11.91

479.000 10.57

480.000 17.08

482.000 14.14

481.000 7.06

484.000 6.00

483.000 3.06

486.000 1.29

485.000 0.94

488.000 0.14

475.000 0.88

487.000 0.18

489.000 0.02

490.000 0.01


RED rings? (calculated mass spectrum)

Mass Relative abundance

404.000 11.48

406.000 8.72

407.000 12.64

408.000 15.04

409.000 10.98

410.000 20.73

412.000 10.58

411.000 4.24

414.000 1.58

405.000 1.66

413.000 1.55

415.000 0.21

416.000 0.10

417.000 0.01

418.000 0.00


BLUE rings?(calculated mass spectrum)

Mass Relative abundance

468.000 10.36

470.000 8.81

471.000 11.67

472.000 14.47

473.000 11.15

474.000 20.10

476.000 11.30

475.000 5.04

478.000 2.33

469.000 1.66

477.000 1.93

479.000 0.35

480.000 0.24

481.000 0.03

482.000 0.01

483.000 0.00


PURPLE rings? (calculated mass spectrum)

Mass Relative abundance

824.000 1.32

826.000 2.03

827.000 3.18

828.000 4.63

829.000 5.22

830.000 9.33

832.000 11.22

831.000 7.37

834.000 10.77

833.000 9.98

835.000 8.87

836.000 9.11

837.000 5.00

838.000 5.46

840.000 1.99

839.000 1.99

842.000 0.43

841.000 0.58

844.000 0.06


Y rings?

R

P

More lines, more Mo atoms

B

All have one Mo atom


RED rings? mass spectrum

409.6


YELLOW rings? mass spectrum

444.6


BLUE rings?full mass spectrum


YELLOW rings?(high mass species)


Accurate mass : 540.019287 for Modetc3 rings?

Mass Relative abundance

536.000 9.82

538.000 8.43

539.000 11.53

540.000 14.33

541.000 11.33

542.000 19.63

544.000 10.96

537.000 2.13

543.000 5.83

545.000 2.42

546.000 2.30

547.000 0.45

548.000 0.25

549.000 0.04

550.000 0.02

551.000 0.00

Accurate mass : 556.014160 for MoOdetc3

Mass Relative abundance

552.000 9.80

554.000 8.44

555.000 11.51

556.000 14.32

557.000 11.33

558.000 19.62

560.000 10.98

559.000 5.85

562.000 2.32

553.000 2.12

561.000 2.43

563.000 0.46

564.000 0.25

565.000 0.04

566.000 0.02

567.000 0.00


MoOdetc rings?2: Mo1S4O1N2C10H20 mass: 408.48 g/mol

MoOdetc2. NCCH3: Mo1S4O1N3C12H23 mass: 449.53 g/mol

MoOCl2detc2: MoCl2S4O1N2C10H20 mass: 479.38 g/mol

Mo2O3detc4: Mo2S8O3N4C20H40 mass: 832.96 g/mol

MoOS2detc2: MoS6ON2C10H20 mass: 472.61 g/mol


MoOCl rings?2detc2: MoCl2S4O1N2C10H20

Accurate mass : 478.893738

Mass Relative abundance

474.000 6.12

476.000 8.84

477.000 7.34

478.000 11.91

479.000 10.57

480.000 17.08

482.000 14.14

481.000 7.06

484.000 6.00

483.000 3.06

486.000 1.29

485.000 0.94

488.000 0.14

475.000 0.88

487.000 0.18

489.000 0.02

490.000 0.01


MoOdetc rings?2: Mo1S4O1N2C10H20

Accurate mass : 407.987732

Mass Relative abundance

404.000 11.48

406.000 8.72

407.000 12.64

408.000 15.04

409.000 10.98

410.000 20.73

412.000 10.58

411.000 4.24

414.000 1.58

405.000 1.66

413.000 1.55

415.000 0.21

416.000 0.10

417.000 0.01

418.000 0.00


Mo rings?2O3detc4: Mo2S8O3N4C20H40

Accurate mass : 831.970276

Mass Relative abundance

824.000 1.32

826.000 2.03

827.000 3.18

828.000 4.63

829.000 5.22

830.000 9.33

832.000 11.22

831.000 7.37

834.000 10.77

833.000 9.98

835.000 8.87

836.000 9.11

837.000 5.00

838.000 5.46

840.000 1.99

839.000 1.99

842.000 0.43

841.000 0.58

844.000 0.06


MoOS rings?2detc2: MoS6ON2C10H20

Accurate mass : 471.931763

Mass Relative abundance

468.000 10.36

470.000 8.81

471.000 11.67

472.000 14.47

473.000 11.15

474.000 20.10

476.000 11.30

475.000 5.04

478.000 2.33

469.000 1.66

477.000 1.93

479.000 0.35

480.000 0.24

481.000 0.03

482.000 0.01

483.000 0.00


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