Download E-books Structure Determination of Organic Compounds: Tables of Spectral Data PDF

By Ernö Pretsch, Philippe Bühlmann

This succinct compilation of crucial reference facts for the translation of NMR, IR, UV/Vis, and mass spectra additionally presents a hands-on consultant for reading experimental spectral info and elucidating the constitution of the respective compounds in the back of them. This fourth version of the hugely profitable and concise textbook includes approximately 20% new data.

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50 + ∑ Zα + ∑ Zβ j i i i Zα CH3 zero. 00 zero. eighty five zero. ninety four 1. fifty one three. forty-one 2. 20 1. eighty three 1. 30 2. fifty three 2. 38 2. sixty four 2. 87 2. eighty one 1. sixty one 2. forty four 1. 88 three. forty three 1. 12 2. fifty one 1. 14 1. forty-one 1. sixty four 1. ninety eight 1. seventy five 1. 34 1. 23 1. 22 1. 15 1. sixteen 1. ninety four Zβ zero. 05 zero. 20 zero. 32 zero. 38 zero. forty-one zero. sixty three zero. eighty three 1. 02 zero. 25 zero. 25 zero. 36 zero. forty seven zero. forty four zero. 14 zero. 39 zero. 34 zero. sixty five zero. forty five zero. fifty four zero. forty five zero. 37 zero. 36 zero. forty two zero. sixty six zero. 21 zero. 20 zero. 23 zero. 28 zero. 28 zero. 22 Zα CH2 zero. 00 zero. sixty three zero. 70 1. 22 2. seventy six 2. 05 1. ninety seven 1. eighty 2. 20 2. 04 2. sixty three 2. sixty one 2. eighty three 1. 32 1. ninety one 1. sixty three three. 08 1. 08 2. 20 1. 23 1. fifty four 1. 24 2. 08 1. sixty two 1. 07 1. 12 zero. ninety zero. ninety two zero. eighty five 1. fifty one Zβ -0. 06 zero. 00 zero. thirteen zero. 29 zero. sixteen zero. 24 zero. forty six zero. fifty three zero. 15 zero. thirteen zero. 33 zero. 38 zero. 24 zero. 22 zero. forty zero. 22 zero. fifty eight zero. 33 zero. 36 zero. 26 zero. sixty three zero. 30 zero. fifty two zero. 29 zero. 24 zero. 23 zero. 35 zero. 24 zero. 25 Zα CH zero. 17 zero. sixty eight 1. 04 1. 28 1. eighty three 1. ninety eight 2. forty four 2. forty six 1. seventy three 1. eighty five 2. 00 2. 20 2. forty seven 1. thirteen 1. seventy eight 2. 10 2. 31 1. 00 1. ninety four 1. 06 1. 31 1. 25 1. 50 1. sixty four zero. 86 zero. 87 zero. eighty three zero. ninety four Zβ -0. 01 zero. 03 zero. 38 zero. 27 zero. 31 zero. forty-one zero. 15 zero. 08 zero. 32 zero. 30 zero. 50 zero. fifty nine zero. 23 zero. fifty six zero. sixty two zero. 60 zero. 31 zero. 19 zero. forty zero. 22 zero. 32 zero. sixty three zero. 30 j j  five. 1 Alkanes 1H 161 Chemical Shifts of Aromatically Substituted Alkanes (δ in ppm) 2. sixty three 1. 21 2. 35 CH3 CH2 2. forty six CH3 CH3 CH CH3 CH3 2. sixty five 1. 32 2. 89 1. 25 C CH3 three. 10 1. 38 CH2 CH3 CH3 CH3 C CH3 C C 2. 81 1. 32 C C CH2 CH3 CH3 1. ninety four CH3 2. 17 O N CH3 2. 05 N CH3 2. forty two N H N H CH3 2. 34 N CH3 three. 50 O N H N H N Hal O CH3 three. eighty three N O S H CH3 2. forty-one CH3 2. fifty five N CH3 three. fifty eight N S S CH3 2. 32 N N CH3 2. forty four O CH3 2. 21 S N H3 C 2. 18 N N N CH3 2. sixteen H3 C 2. 27 N H3 C 2. 05 N N H N S CH3 2. 35 N N H CH3 2. seventy four H3 C 2. 33 N C X P Si usual items CH3 2. 31 CH3 2. forty N H Solvents 162 five 1H NMR five. 1. 2 Coupling Constants Geminal Coupling Constants (2J in Hz) C H C 2J HCH -8 to -18 C C C C Electronegative substituents reason a reduce in |J|gem whereas a double or triple bond subsequent to the CH2 workforce explanations a rise. The latter impression is most powerful if one of many C–H bonds is parallel to the π orbitals: H H H impact of Substituents at the Geminal Coupling consistent N O CH3 -14. three -12. four -10. eight -7. five -10. eight Compound CH3COCH3 CH3COOH CH3CN CH2(CN)2 CH2 CN Jgem -14. nine -14. five -16. nine -20. three -18. five Vicinal Coupling Constants (3J in Hz) S C Jgem CH4 CH3Cl CH2Cl2 CH3OH Hal N Compound H X P Si ordinary items Solvents H conformation ­­­not fixed: 3JHCCH ≈ 7 fixed: 3JHCCH ≈ 0–18 impact of Substituents at the Vicinal Coupling consistent Compound CH3CHF2 CH3CHCl2 CH3CH2F CH3CH2Cl Jvic four. five 6. 1 6. nine 7. 2 Compound CH3CH2OH (CH3CH2)3O+ BF4– (CH3CH2)3N (CH3CH2)4N+ I– Jvic 6. nine 7. 2 7. 1 7. three Compound CH3CH2CN (CH3CH2)2S (CH3CH2)4Si CH3CH2Li Jvic 7. 6 7. four eight. zero eight. four  five. 1 Alkanes 163 Vicinal coupling constants strongly rely on the dihedral attitude, φ (Karplus equation): 3J 3J = J0 cos2 φ - zero. three 0o ≤ φ ≤ 90o a hundred and eighty 2 = J cos φ - zero. three 90o ≤ φ ≤ 180o C an identical courting among torsional perspective and vicinal coupling con- C C stant holds for substituted alkanes if acceptable values are used for J0 and J180. those restricting values rely on the electronegativity and orientation of substituents, the hybridization of carbon atoms, bond lengths, and bond C C angles.

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