Vinylic MIDA Boronates: New Building Blocks for the Synthesis of Aza‐Heterocycles

A two‐step synthesis of structurally diverse pyrrole‐containing bicyclic systems is reported. ortho‐Nitro‐haloarenes coupled with vinylic N‐methyliminodiacetic acid (MIDA) boronates generate ortho‐vinyl‐nitroarenes, which undergo a “metal‐free” nitrene insertion, resulting in a new pyrrole ring. This novel synthetic approach has a wide substrate tolerance and it is applicable in the preparation of more complex “drug‐like” molecules. Interestingly, an ortho‐nitro‐allylarene derivative furnished a cyclic β‐aminophosphonate motif.     

Case for projectile kinetic energy gain in stopping power studies

Under certain collision conditions, a swift ion projectile colliding with a target will gain rather than lose kinetic energy, contrary to the standard conception of stopping power. In this work, we consider the conditions for such a collision such that the energy loss is negative, that is, that there will be projectile kinetic energy gain. In particular, for a target initially in the ground state we find that the projectile gains kinetic energy only when charge exchange and de‐excitation processes are involved. This occurs when the electron affinity of the projectile is larger than the ionization potential of the target. Consequences of this effect are analyzed. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 215–221, 2003     

Ab initio MO-SCF calculation on a model of anomalous water

Ab initio calculations are carried out on the planar hexamer model of anomalous water using a variety of basis sets. The results are compared to results of similar calculations on free water and water in the ice I-like puckered ring configurations.

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Zusammenfassung Es werden ab initio-Rechnungen für das planare Hexamer-Modell von anomalem Wasser unter Verwendung mehrerer BasissÄtze durchgeführt. Die Ergebnisse werden mit Resultaten Ähnlicher Rechnungen über freies Wasser und Wasser in der I-Eis Ähnlichen Konfiguration verzerrter Ringe verglichen.

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Résumé Calculs ab initio sur le modèle hexamérique plan de l'eau anormale en utilisant différentes bases. Les résultats sont comparés à ceux de calculs similaires sur l'eau libre et sur l'eau dans une configuration cyclique compacte analogue à celle de la glace I.

     

On the CNDO determination of the molecular conformation and properties of glycine and its zwitterion

A CNDO study of glycine and its zwitterion are carried out. The molecular electronic structures, geometries, force constants and barriers to internal rotation are determined and discussed. The two structures are compared, and the non-planarity of the zwitterion in the (glycine)₃ · H₂SO₄ crystal is discussed.     

The relative importance of temperature and isotope effects on the dipole oscillator strength distribution of H2

Summary The calculation of the effects of temperature and isotopic composition on the energy weighted moments of the dipole oscillator strength distribution of H₂ in the random phase approximation to the polarization propagator are reported. It is seen that the effect of isotopic composition is small, while that of temperature is of an order accessible to experiment. We find that all the mean excitation energiesI , for =–1, 0, 1, decrease with temperature as does the dipole oscillator strength momentS() for >0, while the opposite is true for <0. These effects are interpreted in terms of the bond length dependence of the excitation energies.     

Localized orbitals in hydrogen bonded systems

The localized molecular orbitals for a variety of hydrogen bonded systems are obtained from their INDO and CNDO/2 wavefunctions. The bonding of these systems is qualitatively discussed in light of the localized orbitals.     

Maximizers for the Stein–Tomas Inequality

We give a necessary and sufficient condition for the precompactness of all optimizing sequences for the Stein–Tomas inequality. In particular, if a well-known conjecture about the optimal constant in the Strichartz inequality is true, we obtain the existence of an optimizer in the Stein–Tomas inequality. Our result is valid in any dimension.     

On row-cyclic codes with algebraic structure

In this article, some row-cyclic error-correcting codes are shown to be ideals in group rings in which the underlying group is metacyclic. For a given underlying group, several nonequivalent codes with this structure may be generated. Each is related to a cyclic code generated in response, to the metrics associated with the underlying metacyclic group. Such codes in the same group ring are isomorphic as vector spaces but may vary greatly in weight distributions and so are nonequivalent. If the associated cyclic code is irreducible, examining the structure of its isomorphic finite field yields all nonequivalent codes with the desired structure. Several such codes have been found to have minimum distances equalling those of the best known linear codes of the same length and dimension.This work was presented in part at the First International Conference on Finite Fields, Coding Theory, and Advances in Communications and Computing, Las Vegas, Nevada, August, 1991.     

Hydrogen bonding in simple π-electron systems II. Pyridine–pyrrol

Previous work in this laboratory concerning the properties of hydrogen bonds in the base pairs of DNA [1–6] has led to considerable interest in the properties of hydrogen bonds in π-electron systems. The first paper in this series [7] has investigated the usefulness of the LCAO –MO –SCF method and the Pariser–Parr–Pople approximation as applied to this problem, by calculation on the ideal pyridine–pyridinium complex. In this paper, a relation with experiment will be established by comparison of the results obtained from this method of calculation with the properties of the experimentally observable pyridine–pyrrol system.