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Interpretation of Indirect Nuclear Spin−Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals

✍ Scribed by Marek, Radek; Křístková, Anežka; Maliňáková, Kateřina; Toušek, Jaromír; Marek, Jaromír; Hocek, Michal; Malkina, Olga L.; Malkin, Vladimir G.

Book ID: 111923818
Publisher: American Chemical Society
Year: 2010
Tongue: English
Weight: 336 KB
Volume: 114
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp102186r

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The use of localized molecular orbitals

The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings

✍ A. C. Diz; M. C. Ruiz De Azua; C. G. Giribet; R. H. Contreras 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 766 KB

## Abstract An extension of the IPPP (inner projections of the polarization propagator) method to theoretically analyze transmission mechanisms of indirect nuclear spin‐spin couplings is presented. The localization technique used is modified so that __all__ the canonical molecular orbitals of a com