✦ LIBER ✦

INDO calculations of spin densities in partially hydrogenated phenanthrene and anthracene radical anions

✍ Scribed by P. Pyykkö; J. Eloranta

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 229 KB
Volume: 17
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80337-3

No coin nor oath required. For personal study only.

✦ Synopsis

INUO spin density calculations have been carried out for 9,10-dihydro-and for 1,2,3,4_tetrahydrophenanthrene and for the corresponding anthracenes Some new assignments are proposed.

📜 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.

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

INDO-RHF-CI calculations of the spin-den

INDO-RHF-CI calculations of the spin-density distribution in small π and σ-radicals including all singly and doubly excited configurations

✍ Reinhard Vetter; Wilfried Kühnel; Erhard Gey 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 672 KB

Comparison of Spin Density Calculation M

Comparison of Spin Density Calculation Methods for Various Alkyl-Substituted 9,10-Anthraquinone Anion Radicals in the Solution Phase

✍ Jussi Eloranta; Virpi Vatanen; Antti Grönroos; Mikko Vuolle; Reijo Mäkelä; Hilkk 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 450 KB 👁 2 views

EPR and ENDOR spectra were recorded for 2-methyl-9,lO-anthraquinone (tmethylAQ), 2-ethylAQ, 2-tert-butylAQ and 2,fdimethylAQ anion radicals in the solution phase. The EPR spectra were simulated with the help of ENDOR data. The experimental isotropic hyperfine coupling constants (IHFCs) were compared

Quantum-chemical study of radical ions a

Quantum-chemical study of radical ions and molecules incorporating solvent effect.: II. Calculation of electronic transitions and spin densities of various conjugated radical anions in π-approximation

✍ S. Miertuš; O. Kyseľ 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 846 KB

Inclusion of hydrogen p orbitals in the

Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons

✍ J. C. Facelli; R. H. Contreras 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 497 KB

## Abstract The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2__p__ orbitals in its basis set. It is fou