MNDO RHF CI and MINDO/3 RHF CI Calculations of Hyperfine Coupling Constants of π Radicals

Theoretical calculations of hyperfine coupling constants for muoniated butyl radicals.

The hyperfine coupling constants (HFCCs) of all the butyl radicals that can be produced by muonium (Mu) addition to butene isomers (1- and 2-butene and isobutene) have been calculated, to compare with the experimental results for the muon and proton HFFCs for these radicals reported in paper II (Fleming, D. G.; et al. J. Phys. Chem. A 2011, 10.1021/jp109676b) that follows. The equilibrium geome...

RHF-SCF Analysis of Penicilloate Anions

Hyperfine Coupling Constants

The IH hyperfine coupling constants of free radicals and ions have been successfully studied by our newly modified s-p· separation type INDO-MO method->, and the most of our calculated coupling constants are significantly better than the corresponding results of the conventional INDO-MO method."" The nuclear hyperfine coupling constant is assumed to be directly proportional to the 2s spin densi...

Quotients of CI-Groups are CI-Groups

We show that a quotient group of a CI-group with respect to (di)graphs is a CI-group with respect to (di)graphs. In [1,2], Babai and Frankl provided strong constraints on which finite groups could be CI-groups with respect to graphs. As a tool in this program, they proved [1, Lemma 3.5] that a quotient group G/N of a CI-group G with respect to graphs is a CI-group with respect to graphs provide...

Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals.

The effects of solvent dielectric response on the isotropic hyperfine coupling constants of the 1,4-benzoquinone, 1,4-naphthoquinone and 9,10-anthraquinone anions and 1,4-naphthalenediol cation radicals were studied by electron spin resonance (ESR) spectroscopy and by the theoretical density functional method within the polarizable continuum model. Experimental results demonstrate that the isot...