Vibrations. Matti Hotokka

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1 Vibrations Matti Hotokka

2 Identify the stuff I ve seen this spectrum before. I know what the stuff is

3 Identify the stuff Let s check the bands Film: Polymer Aromatic C-H Aliphatic C-H Group for monosubstituted benzene Ring modes CH 2 scissors Ring bend CH 2 rocking Aromatic CH rocking

4 Identify the vibrations IR 780 cm -1 (T 2 ) Fermi resonance 313 cm -1 (T 2 ) Raman cm -1 (A 1 ) cm -1 (E) B. Schrader, Raman/Infrared Atlas of Organic Compounds, VCH, 1989.

5 Symmetry Every molecule has its point group A well defined set of symmetry types in each point group Every vibration follows one of the symmetry types Easy to calculate how many vibrations of each symmetry type there is Selection rules are based on symmetry types

6 Selection rules Theoretically from symmetry Hand-waving explanation IR: Strong band if the molecule s dipol moment oscillates with the vibration Raman: Strong band if the molecule s polarizability oscillates with the vibration

7 Selection rules Example: Carbon dioxide g cm -1 IR inactive Raman active u cm -1 IR active Raman inactive u 667 cm -1 IR active Raman inactive

8 CO 2 spectrum IR Raman 2 2

9 Group vibrations Basically all vibrations span over the whole molecule In practice Many vibrations stay to a large extent within a functional group but still follow the symmetry of that group Functional groups can be identified

10 Group vibrations Example: Methyl group Symmetric stretch 2870 cm -1 A 1 Asymmetric stretch 2960 cm -1 E All stretching vibrations are allowed both in IR and Raman in this point group.

11 Group vibrations Example: Methylene group Asymmetric stretch (as) 2925 cm -1 Symmetric stretch (as) 2850 cm -1 Bending ( ) Scissors 1465 cm -1 Rocking ( r ) 720 cm -1 Wagging ( w ) 1470 cm -1 Twisting ( w ) 1250 cm -1

12 What s in the spectrum Strong lines Allowed fundamental transitions Medium and weak lines Forbidden fundamentals Allowed overtones and combination bands Group vibrations region cm -1 Fingerprint region below 1300 cm -1

13 What s in the spectrum Association band NH 2 s NH 2 as Ring C-H C=O Ring modes C-N NH 2 scissors NH 2 rock NH 2 wag Group vibrations Fingerprint region

14 Correlation tables CRC Handbook

15 Easily spotted bands Band position [cm-1] Assignment O-H or N-H stretch C-H stretch C C or N C stretch C=O stretch <1000 C=C stretch, phenyl ring

16 Alkanes, C-H modes Vibration CH 3 CH 2 Asym stretch Sym stretch CH 3 As bend CH 3 Sym bend CH 2 Scissors CH 2 Rock

17

18 Branched alkanes Methine C-H stretch ~2900 cm -1 (w) Methine C-H bend 1350 (w) Split umbrella mode - Isopropyl and gem dimethyl (2 bands, intensity ratio 1:1) - Isobutyl and t-butyl (2 bands, intensity ratio 1:2)

19 Branched alkanes B. Smith, Inrared Spectral Interpretation, CRC 1998.

20 O-H and N-H Usually hydrogen bonded All related bands are very broad If (exceptionally) not hydrogen bonded the bands are at higher position and sharp Alcohols C-O stretch O-H stretch O-H bends All , Primary Secondary Tertiary Phenols C-N stretch NH2 stretch NH2 scissors NH2 wagging

21 Alcohol spectrum OH out-of-plane OH in-plane CCO s stretch OH CH 3 umbrella, split CCO as stretch CCC stretch

22 Ethers Ether type Asymmetric C-O-C Symmetric C-O-C Saturated, unbranched (1 band) Saturated, branched (2 or more bands) Alkyl/Aryl (mixed) and Aryl

23 Ethers

24 Alkenes Group C-H stretch C=C stretch C-H Out-of-plane Vinyl , Vinylidine Cis Trans Trisubstituted Tetrasubsituted

25 Phenyl rings Substitution C-H out-of-plane Ring bend Mono Yes Ortho No Meta Yes Para No

26 Subsituted benzene Substitution pattern (w) C-H stretch Ring modes C-H outof-plane Ring bend

27 Substituted benzene ring Substitution pattern (w) Aromatic C-H Ring modes C-H outof-plane

28 Substituted benzene ring

29 Substituted benzene ring

30 Substitution pattern Substitution C-H Ring bend Pattern out-of-plane cm -1 Mono Yes Ortho No Meta Yes Para No

31 Carboxylic group Vibration Saturated C=O stretch Aromatic C=O stretch

32 Saturated ketone C=O C-C-C stretch

33 Aromatic ketone C=O C-C-C stretch

34 Aldehyde C=O C-H bend C-H

35 Carboxylic acid C=O O-H Overtones and combination bands In-plane O-H bend C-O stretch Out-of-plane O-H bend

36 Amides Amide I band: C=O stretch at Amide II band: N-H bend (primary) Amide II band: N-H bend (secondary) O C C N (C in secondary)

37 Primary amide N-H Benzamide C=O Amide I NH 2 scissors Amide II C-N stretch NH 2 outof-plane Amide III

38 Secondary amide Nylon-6,6 C=O In-plane N-H bend N-H Overtone of NH bend C-N stretch Out-of-plane N-H bend

39 Protein Keratin N-H C=O N-H bend

40 Silicone Si-O-Si stretch Si-Me rock CH 3 umbrella mode

41 Silica Si-O stretch Si-O-Si As stretch Lone silanol SiO-H Silanolwater Si-O-Si S stretch Si-O-Si bend

42 Raman spectrum The vibrations are the same selection rules differ, intensities differ Use special Raman correlation tables Overtones and combination bands often weak Clean spectra

43 Selection rules Raman: polarisability determines Large scattering cross section for molecules with easily polarisable electrons Carbon tetrachloride, phenyl rings, etc Water is a poor scatterer: useful solvent

44 Same vibrations but...

45 Clean spectra Benzene

46 Benzene vib = 2A 1g + A 2g + A 2u + 2B 1u + 2B 2g + 2B 2u + E 1g + 3E 1u + 4E 2g + 2E 2u IR active: A 2u, E 1u Raman active: A 1g, E 1g, E 2g IR C-H out-of-plane 671 A 2 u CH stretch 3099 E 1u C C stretch 1485 E 1u C-H bend 1037 E 1u Raman C-H stretch 3062 A1g C-H stretch 3047 E2g C-C stretch 1585 E2g C-H bend 1178 E2g C-C stretch 992 A1g C-H out-of-plane 849 E1g C-C-C bend 605 E2g

47 Symmetric vibrations Symmetry determines selection rules Hand-waving Symmetric vibrations show in Raman but not in ir Seen previously for CO 2 Very clear-cut for diatomics

48 Symmetric vibrations

49 Advantages Water is a poor scatterer Good solvent; e.g., for bio applications

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