Challenges in Molecular Structure Determination by Manfred Reichenbächer


By Manfred Reichenbächer

Taking a problem-based strategy, the authors supply a practice-oriented and systematic creation to either natural and inorganic constitution selection by means of spectroscopic tools. This contains mass spectrometry, vibrational spectroscopies, UV/VIS spectroscopy and NMR in addition to utilizing combos of those tools. The authors express the way to elucidate chemical constructions with a minimum variety of spectroscopic ideas. Readers can teach their abilities by way of greater than four hundred issues of various measure of class. Interactive Powerpoint-Charts can be found as additional fabrics to aid self-study.

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The residual one DBE must be assigned to the NO2 group. There are neither further multiple bonds nor rings in the molecule. Note that the determination of the structure will be pursued stepby-step under inclusion of further spectroscopic methods. com. 1. Determine the sum formula as well as the number of DBE of the unknown compounds which provide the 70-eV EI mass spectra shown in Fig. 4a, b, c, d. 6 60 240 40 261 92 57 40 83 20 20 112 117 68 96 124 152 m/z 180 208 41 236 53 65 77 89 101 113 m /z Fig.

3 Determination of the Sum Formula as Well as the Number of Double Bond 17 Such peaks observed in the mass spectrum suggest the presence of phosphor in the molecule. Note that NMR spectroscopy is the best method for the recognition of phosphor. 9 Recognition of Metal Ions Most of the metals show isotope-rich isotopes whereby the lightest isotope is not the most frequent one. 4. 10 Recognition of Hydrogen The number of H-atoms cannot be determined by mass spectroscopy but it is obtained by the difference from the molecular peak and the sum of all other atoms.

16. Explain this fact and formulate the corresponding fragmentation reaction for this peak. 14 60 40 115 39 91 20 52 47 63 59 71 83 95 107 119 m/z Fig. 14) (continued) 36 1 Mass Spectrometry 2. 15). Formulate the fragmentation reactions for the following peaks and name these reactions: m/z ¼ 43, 57, 71, and 85 amu. 15 Irel in% 60 58 40 20 57 40 50 60 100 85 71 70 80 90 100 m/z Fig. 15) 3. 19) provides the mass spectrum presented in Fig. 18? Justify your answer. 100 119 80 Irel in % 91 60 150 40 65 20 39 51 51 105 67 83 99 115 131 147 m/z Fig.

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