Download PDF by Ernö Pretsch, Philippe Bühlmann, Martin Badertscher: Structure Determination of Organic Compounds: Tables of

By Ernö Pretsch, Philippe Bühlmann, Martin Badertscher

ISBN-10: 3540938095

ISBN-13: 9783540938095

This publication is meant as a brief textbook and a hands-on consultant for examining experimental spectral information and elucidating the chemical constitution of the compound in the back of it. the recent version follows an analogous uncomplicated ideas as past variants, in that it offers a consultant set of reference facts for the translation of C NMR, H NMR, IR, mass and UV/Vis spectra. the quantity of reference facts has been doubled (especially for MS and IR) and the order and choice of information for many of the spectroscopic tools is now prepared strictly within the comparable manner. The e-book can be regarded as a complement to textbooks and reference phrases facing the actual spectroscopic thoughts which generate the knowledge incorporated within the e-book. using the booklet to interpret spectra merely calls for the information of easy rules of the ideas, however the contents are dependent in the sort of means that it'll function a reference booklet additionally to specialists.

Very beneficial for these doing lab paintings and examining spectroscopy results.

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Extra resources for Structure Determination of Organic Compounds: Tables of Spectral Data (4th Edition)

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This results in very complex isotope patterns even for very small molecules. Thus, owing to the occurrence of 12C, 13C, 79Br, 81Br, 35Cl, and 37Cl, there are 18 signals for CBr2Cl2. However, the limited resolution of many real life experiments can make many pairs of (mix - mi1) and (mjx - mj1) indistinguishable within experimental error, thereby reducing the number of separate peaks. For example, at unit resolution, one obtains (m13C - m12C) = 1 and (m81Br - m79Br) = (m37Cl - m35Cl) = 2. Consequently, the expression for CBr2Cl2 becomes: 28 2 Summary Tables {p12 Α0 + p13 Α1 } × {p79 Α0 + p81 Α2 }2 × {p35 Α0 C Br Br Cl 2 2 0 p12 p79 p35 } Α + C Br Cl 2 { p13 p79 p235 } Α1 + C Br Cl p12 p79 p81 p235 + p12 p279 p35 p37 } Α2 + C Br Br Cl C Br Cl Cl 2 2 { p13 p79 p81 p35 + p13 p79 p35 p37 } Α3 + C Br Br Cl C Br Cl Cl C { { + p37 Cl Α2 }2 = { p12 p281 p2 + 4 p12 p79 p81 p35 p37 + p12 p279 p237 } Α4 + Br 35Cl C Br Br Cl Cl C Br Cl 2 2 2 { p13 p81 p35 + 4 p13 p79 p81 p35 p37 + p13 p79 p237 } Α5 C Br Cl C Br Br Cl Cl C Br Cl 2 2 6 p12 p79 p81 p37 + p12 p81 p35 p37 } Α + C Br Br Cl C Br Cl Cl C { p p2 C Br 81Br 37Cl p12 p281 p237 } Α8 + C Br Cl { p13 p79 { { p13 p281 C Br p237 } Α9 Cl + p13 p281 C Br p35 p37 Cl Cl + } Α7 + This shows that at unit resolution, CBr2Cl2 gives rise to only 10 peaks (M+·, [M+1]+·, [M+2]+·, ...

The intensity distribution of such ion series is in general smooth. Therefore, abrupt changes (maxima and minima) are of structural significance. The ion or ion series most indicative of a particular compound type is set in italics. 10 Mass Correlation Table Note: As long as it makes sense chemically, CH2, CH4, CH3O, and O2 in the formulae of the second column may be replaced by N, O, P, and S, respectively. E. Wieser, Atomic weights of the elements 2005, J. Phys. Chem. Ref. Data 2007, 36, 485.

8 ppm CH st CH3 δ as CH2 δ CH3 δ sy CH2 γ Fragments UV Lower shift values in three-membered rings 3000–2840 cm-1 Higher frequency in three-membered rings ≈1460 cm-1 ≈1460 cm-1 ≈1380 cm-1 Doublet for geminal methyl groups 770–720 cm-1 In C–(CH2)n–C with n ≥ 4 at ca. 0 Hz C n Long-range coupling, 4JHC–C=CH 0–2 Hz IR H–C(=C) st 3100–3000 cm-1 C=C st 1690–1635 cm-1 Of variable intensity H–C(=C) δ oop 1000–675 cm-1 CH2–(C=C) δ 1440 cm-1 MS Molecular ion Fragments m/z 14n m/z 14n - 2 m/z 14n - 1 m/z 14n - 3 Rearrangements Alkenes: moderate intensity Monocycloalkenes: medium intensity Local maxima for alkenes Local maxima for monocyclic alkenes Usually, double bonds cannot be localized n-Alkenes: unspecific except for: +.

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Structure Determination of Organic Compounds: Tables of Spectral Data (4th Edition) by Ernö Pretsch, Philippe Bühlmann, Martin Badertscher

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