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Angular dependence of the β-proton hyperfine coupling constant in β-substituted ethyl radicals

✍ Scribed by Maurizio Guerra

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
584 KB
Volume
139
Category
Article
ISSN
0009-2614

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✦ Synopsis

The p-proton hypertine coupling constants in S-substituted ethyl radicals CH2-CH2-X (X=CHJ, NH2, OH, F, SiH9, PH2, SH, Cl) were computed as a function of the rotational angle (Y about the C.C, bond by ab initio calculations at the UHF/DZ+d level. They follow the relation aHg (0,a) =A+ B cos*O + Ccos 0 cos (Y, where A and B are not significantly affected by the substituent, and C is closely related to the electronegativity of the heteroatom.

📜 SIMILAR VOLUMES

Conformational dependence of the vicinal
Conformational dependence of the vicinal proton coupling constant for the CαCβ bond in peptides
✍ M. T. Cung; M. Marraud 📂 Article 📅 1982 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 680 KB

## Abstract We use the nmr data concerning the C^α^HC^β^H fragment in eight peptides with rigid side chains to parametrize a Karplus correlation between the vicinal proton __J__~αβ~ coupling constant and the dihedral angle θ. When considering molecules containing the fragment C^α^H^α^C^β^H^β^H^β′