Structural Dependencies of h3J NC‘ Scalar Coupling in Protein H-Bond Chains
✍ Scribed by Juranić, Nenad; Moncrieffe, Martin C.; Likić, Vladimir A.; Prendergast, Franklyn G.; Macura, Slobodan
- Book ID
- 126004601
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 176 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0002-7863
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📜 SIMILAR VOLUMES
A study is presented of the structural dependencies for scalar, interproton J-coupling across two bonds in a series of substituted methanes. The coupled perturbed, density functional theory method with a B3PW91 functional and aug-cc-pVTZ-J basis sets is used to examine coupling between geminal proto
## Abstract A study is presented of the structural dependencies for scalar __J__‐coupling across four bonds in propanic and allylic systems. Density functional theory (DFT) and finite perturbation theory (FPT) were used to obtain the Fermi contact (FC) contributions to ^1^H,^1^H coupling. Interprot