Spectroscopy

Here are some tables for use with some spectroscopic methods.

1. NMR- Tables

2. Other Tables

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Amino Acids (NMR and more)

Random Coil chemical shifts (short overview) of some selected atoms 13C chem. shift Cα 13C chem. shift Cβ     13C chem. shift C=O 15N chem. shift NH         Sources: David S. Wishart, Colin G. Bigam, Arne Holm, Robert S. Hodges, Brian D. Sykes; Journal of Biomolecular NMR January 1995, Volume 5, …

Ground Terms

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Important emission lines in the flame photometry

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Symbols for NMR

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1H chemical shifts

1H chemical shifts SiMe4 = 0 ppm All chemical shifts given in ppm! Source: Rauscher, Voigt, Wilke, Wilke Chemische Tabellen und Rechentafeln für die analytische Praxis Type chemical shift range -CH3 0.5 to 4.1 -CH2– 1.0 to 4.8 >C- 1.4 to 5.9 =CH- 4.9 to 7.0 =CH2 4.3 to 5.2 ≡CH 1.8 to 3.2 Ar-H …

11B chemical shifts

11B chemical shifts BF3* OEt2 = 0 ppm All chemical shifts in ppm! Type chemical shift range BHal4– -120 to 12 B(NO3)4– -90 to -78 Hal3B<–PR3 -77 to 0 BH4– -40 to -30 H3B<–PR3 -43 to 0 H3B<–NR3 -25 to -5 C3B<–NR3 -10 to 5 Hal3<–NR3 -30 to 10 Hal3B<–OR2 -10 to 25 (Car-)Borane -38 …

13C chemical shifts

13C chemical shifts SiMe4 = 0 ppm All chemical shifts given in ppm! Source: Rauscher, Voigt, Wilke, Wilke Chemische Tabellen und Rechentafeln für die analytische Praxis Type chemical shift range cyclopropyl 60 to 5 CH3– (primary) 0 to 30 CH3-Hal 0 to 35 -CH2-Hal 0 to 45 CR3 – CR3 alkane 5 to 55 CH3-S- …

15N chemical shifts

15N chemical shifts liquid NH3 at 25°C = 0 ppm All chemical shifts given in ppm! Source: Bruker Almanac 2012 Type chemical shift range primary aliphatic amines 0 to 60 secondary aliphatic amines 0 to 90 tertiary aliphatic amines 10 to 100 prim. aliphatic ammonium ions 20 to 60 sec. aliphatic ammonium ions 25 to …

17O chemical shifts

17O chemical shifts H2O = 0 ppm All chemical shifts in ppm!! Type chemical shift range -OH alcohols -50 to +70 -O- ethers -20 to +90 acetals 10 to 100 -O-O- peroxy 170 to 280 S=O sulfoxids 0 to 20 (-O1)2SO22 organic sulfats 1= 85 to 100 2= 125 to 160 P(OR)3 20 to 65 …

19F chemical shifts

19F chemical shifts CFCl3 = 0 ppm All chemical shifts given in ppm! Type chemical shift range CF3CR3 -70 to -55 CF3-CO- -90 to -70 CF3– CF2– -95 to -80 CF3-O- -70 to -55 CHF2-CF2– -145 to -125 -CF2-CF2-CF2– -145 to -115 CF2=CR2 -120 to -70 -CF2-NR2 -100 to -72 -CF2-O- -95 to -77 -CF2Hal …

27Al chemical shifts

27Al chemical shifts Al(H2O)63+ = 0 ppm All chemical shifts given in ppm! Source: Bruker Almanac 2012 Type chemical shift range alkyls, hydrides and their adducts 65 to 220 halides and AlX4– -30 to 90 halide adducts with O- donor ligands 85 to 105 halide adducts with P- donor ligands 85 to 110 alkoxides and …

29Si chemical shifts

29Si chemical shifts SiMe4 = 0 ppm All chemical shifts given in ppm! Source: Bruker Almanac 2012 Type chemical shift range RnSiH4-n -30 to 20 MenSi(Si≡)4-n n=4 -20 to -5 n=3 -50 to -25 n=2 -90 to -70 n=1 -125 to -115 MenSi(OSi≡)4-n n=4 5 to 10 n=3 -20 to -15 n=2 -70 to -55 …

31P chemical shifts

31P chemical shifts H3PO4 = 0 ppm All chemical shifts given in ppm! Type chemical shift range CPH2 -150 to -120 C2PH -100 to 80 C3P -60 to -10 C2PHal 80 to 150 P(NR)3 115 to 130 P(OR)3 125 to 145 P(SR)3 110 to 120 PHal3 120 to 225 P(OR)2Hal 140 to 190 CPHal2 160 …

Important Silylated Compounds used as 1H Shift References

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Enhancements Factors for NOE and INEPT Experiments

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NMR- Solvents

Here you can find physical properties for some deuterated solvents: Acetic Acid-d4 Acetone-d6 Acetonitrile-d3 Benzene-d6 Chloroform-d1 Cyclohexane-d12 Deuterium oxide 1,2-Dichloroethane-d4 Dichlormethane-d2 Diethylether-d10 Diethylene glycol dimethyl ether-d14 (diglyme-d14) 1,2-Dimethoxyethane-d10 (glyme-d10) Dimethylformamide-d7 Dimethylsulfoxide-d6 1,4-Dioxane-d8 Ethanol-d6 Formic acid-d2 Methanol-d4 Methyl cyclohexane-d14 Nitrobenzene-d5 Nitromethane-d3 2-Propanol-d8 Pyridine-d5 Tetrachloroethane-d2 Tetrahydrofurane-d8 Toluene-d8 Trifluoroacetic acid-d1 2,2,2-Trifluoroethanol-d3   Degree of Deuteration Degree of deuteration …

NMR Periodic Table of Elements

I II IIIb IVb Vb VIb VIIb VIIIb VIIIb VIIIb Ib IIb III IV V VI VII VIII K H He L Li Be B C N O F Ne M Na Mg Al Si P S Cl Ar N K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As …

Abbreviations and Acronyms use in NMR/MRI

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