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Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations

✍ Scribed by Krishan K. Sharma; Russell J. Boyd

Publisher: Springer
Year: 1979
Tongue: English
Weight: 378 KB
Volume: 53
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00555690

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📜 SIMILAR VOLUMES

Additivity model for calculations of UHF

Additivity model for calculations of UHF spin densities and charge densities in some methyl-substituted radical anions

✍ K. K. Sharma 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 233 KB

## Abstract The additivity model as suggested by Moss et al. has been used for predicting spin densities in methyl‐substituted radical anions. Linderberg's relation has been employed for evaluating the core‐resonance integrals (β~__rs__~) and a heteroatom model for the methyl group has been used.

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✍ R.C. Rastogi; N.K. Ray 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 551 KB

An additivity model has been found to be adequate for predicting unrestricted Hartree-Fock spin densities and chzuge densities in vyious fluorinated naphthalkne radical utions. '. ' '..

Additivity model for calculations of UHF

Additivity model for calculations of UHF spin densities in some aza-aromatic radical anions

✍ K. K. Sharma 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 204 KB

## Abstract The additivity model suggested by Moss et al. has been applied for predicting spin densities in aza‐aromatic radical anions. The core‐resonance integrals (β~__rs__~) have been evaluated using Linderberg's relation. The spin‐density values calculated using the additivity model, have been

The calculation of 1H, 13C, 14N isotropi

The calculation of 1H, 13C, 14N isotropic and anisotropic hyperfine interactions for the 3-methyl indole cation and neutral radicals using hybrid density functional methods: models for in vivo tryptophan-based radicals

✍ Patrick J. O'Malley; Darryl A. Ellson 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

Density functional methods are used to calculate the isotropic and anisotropic hyperfine interactions for the 3-methyl indole cation and neutral free radicals. Calculated couplings are compared with experimental determinations for in vivo tryptophan-based radicals. The cation and anion radicals can