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Density Functional Theory Study of 14 N Isotropic Hyperfine Coupling Constants of Organic Radicals

✍ Scribed by Hermosilla, L.; Calle, P.; García de la Vega, J. M.; Sieiro, C.


Book ID
126865606
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
143 KB
Volume
110
Category
Article
ISSN
1089-5639

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✍ Nobuhiko Ishii; Tatsuo Shimizu 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 394 KB

Isotropic hypefine coupling constants for the radicals BH2, CH? , NH2, OH:, BHr , CH,, NH:, H\*CN, HzCO+ and CH&H are calculated using density-functional theory with a gradient-corrected local-spin-density approximation and a Slater-type-orbital basis set. The agreement between the calculated and ob