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Structure Determination

Structure Determination. Mass Spectrometry and Infrared Spectroscopy. Introduction. Mass Spectrometry. Mass spectrum of (2-chloroethyl)benzene. Molecular ion, M + 140 u M+1, M+2 peaks Base peak 91 u. Molecular Formula Determination.

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Structure Determination

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  1. Structure Determination Mass Spectrometry and Infrared Spectroscopy

  2. Introduction

  3. Mass Spectrometry • Mass spectrum of (2-chloroethyl)benzene • Molecular ion, M+ • 140 u • M+1, M+2 peaks • Base peak • 91 u

  4. Molecular Formula Determination • Suggest a formula for the compound that gives this mass spectrum. • Suggest a formula for a compound that has a molecular ion at m/z 98 and analyses as 73.43% C and 10.27% H.

  5. Infrared Spectroscopy • Infrared spectrum of 2,2,4-trimethylpentane

  6. Alcohol and Amine 3330 cm-1 3370 cm-1 3270 cm-1

  7. Double Bonds 1715 cm-1 1650 cm-1

  8. More Examples 3310 cm-1 2120 cm-1 3500 – 2500 cm-1 1710 cm-1

  9. Problem 1 • A compound of formula C5H10O2 gives the following infrared spectrum. What functional group is most likely present in the structure?

  10. Problem 2 • A compound gives the mass and infrared spectra shown. Suggest a formula, a functional group, and some possible structures for this compound.

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