Natural resonance theory: III. Chemical applications

We describe quantitative numerical applications of the natural resonance theory (NRT) to a variety of chemical bonding types, in order to demonstrate the generality and practicality of the method for a wide range of chemical systems. Illustrative applications are presented for (1) benzene and polycyclic aromatics; (2) CO₂, formate, and related acyclic species; (3) ionic and polar compounds; (4) coordinate covalent compounds and complexes; (5) hypervalent and electron-deficient species; (6) noncovalent H-bonded complex; and (7) a model Diels-Alder chemical reaction surface. The examples exhibit the general harmony of NRT weightings with qualitative resonance-theoretic concepts and illustrate how these concepts can be extended to many new types of chemical phenomena at a quanitative ab initio level. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 628–646, 1998     

ChemInform Abstract: C70 Fulleryl Radicals.

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ChemInform Abstract: Multinuclear Magnetic Resonance Studies of the Hydrolysis of Aluminum(III). Part 8. Base Hydrolysis Monitored at Very High Magnetic Field.

Using high-field ¹H and ²⁷Al NMR spectroscopy with increased sensitivity data can be obtained at concentrations as low as 1·10^-3 mol/dm³.     

ChemInform Abstract: ESR Study of the Radicals Formed by UV Irradiation of TiO2 in the Presence of Sulfur Dioxide and Oxygen.

The SO₂^- radical can be formed on the surface of TiO₂ by heating the sample in ,the presence of SO₂ at 573 K and quenching at 77 K or by UV irradiation of TiO₂ at 77 K in the presence of SO₂.     

2 D-NMR of natural products. Part VII Assignment of carbonylresonances of glutathion by heteronuclear shift correlation

The CO-resonances of glutathion were unambiguously assigned by means of heteronuclear 2D-¹H-¹³C-shift correlation.For part VI see Ref.⁹.     

Analogues of DIOP. Synthesis, reactivity, and NMR behaviour

The (4R,5R)-4,5-Bis(diphenylphosphinomethyl)-2-(-naphthoxy)-1,3,2-dioxaphospholane (1) and (4R,5R)-4,5-bis(diphenylphosphinomethyl)-2-dimethylamino-2-oxo-1,3,2-dioxaphospholane (2), analogues of the chiral bisphosphine ligand DIOP, have been synthesized. Both compounds have a second phosphorus functionality in the backbone of the chiral bisphosphine. That the reactivities of the various phosphorus atoms in 1 are different was shown for the reaction with BH₃. The complexation behaviour of 1 towards Rh^I was studied with the aid of ³¹P NMR spectroscope.