Multisubband transport and magnetic deflection of Fermi electron trajectories in three terminal junctions and rings

We study the electron transport in three terminal junctions and quantum rings looking for the classical deflection of electron trajectories in the presence of intersubband scattering. We indicate that although the Aharonov-Bohm oscillations and the Lorentz force effects co-exist in the low subband transport, for higher Fermi energies a simultaneous observation of both effects is difficult and calls for carefully formed structures. In particular, in quantum rings with channels wider than the input lead the Lorentz force is well resolved but the Aharonov-Bohm periodicity is lost in chaotic scattering events. In quantum rings with equal lengths of the channels and T-shaped junctions the Aharonov-Bohm oscillations are distinctly periodic but the Lorentz force effects are not well pronounced. We find that systems with wedge-shaped junctions allow for observation of both the periodic Aharonov-Bohm oscillations and the magnetic deflection.     

Reaction field effects on the electronic structure of carbon radical and ionic centers

We examine solvent effects on carbon radical and ionic centers of HCXY by including a self-consistent reaction-field into the AM 1 and MNDO electronic structure models to mimic dielectric effects. We find that such concepts as merostability are principally solvent effects, and that, as expected, molecules with large dipoles or with charge assymmetry are stabilized more by solvent than those with atoms that are more electrically neutral. Of some importance in this study is the finding that conformation is also dependent on solvation and that change in geometry must be considered if an accurate estimate is to be made of energy differences such as those examined in the calculations of merostabilization.     

Exact broken-symmetry states and Hartree–Fock solutions for quantum dots at high magnetic fields

Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree–Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave functions. The broken symmetry states with semi-classical charge density constructed from superpositions of the ED solutions are compared to the UHF results. UHF overlooks the dependence of the few-electron wave functions on the actual relative positions of electrons localized in different charge puddles and partially compensates for this neglect by an exaggerated separation of charge islands which are more strongly localized than in the exact broken-symmetry states.     

Visible surgery, four-dimensionals-cobordisms and related questions in geometric topology

The visible surgery theory of M. Weiss is used to complete the topological classification of four-dimensionals-cobordisms between three-dimensional spherical spaceforms. Applications to various questions concerning pseudo-isotopies of 3-manifolds, computations of the simple Wall groups of finite periodic groups, and inductive detection of self-homeomorphisms of manifolds are also discussed.The first named author was partially supported by a grant from the Louisiana Board of Regents and National Science Foundation Grants DMS 89-01583 and 91-01575, and the second named author was partially supported by National Science Foundation Grants DMS 86-02543, 89-02622 and 91-02711.     

The O–H···O, O–H···N and C–H···O hydrogen bonds in 1,4-dimethylpiperazine mono-betaine monohydrate

1,4-Dimethylpiperazine mono-betaine (1-carboxymethyl-1,4-dimethylpiperazinium inner salt, MBPZ) crystallizes as monohydrate. The crystals are orthorhombic, space group Pccn. Two MBPZ molecules and two water molecules form a cyclic oligomer, (MBPZ·H₂O)₂. The O–H···O and O–H···N hydrogen bonds are of 2.769(1) and 2.902(1) Å, respectively. The dimers interact with the neighboring molecules through the C–H···O hydrogen bonds of 3.234(1) Å. The piperazine ring assumes a chair conformation with the N(4)–CH₃ and N⁺(1)–CH₂COO⁻ groups in the equatorial position and the N⁺(1)–CH₃ group in the axial one. The FTIR spectrum is compared with that calculated by the B3LYP/6-31G(d,p) level of theory.     

Single-electron charging spectra: from natural to artificial atoms

We present a theoretical study of the charging spectra in natural and artificial atoms. We apply a model electrostatic potential created by a homogenously charged sphere. This model potential allows for a continuous passage from the Coulomb potential of the nucleus to parabolic confinement potential of quantum dots. We consider electron systems with N=1,…,10 electrons with the use of the Hartree–Fock method. We discuss the qualitative similarities and differences between the chemical potential spectrum of electron systems bound to nucleus and confined in quantum dots.     

Osmotic and activity coefficients of some pyridine complexes with halogenoacetic acids in benzene at 25°C

Osmotic coefficients measured by vapour pressure osmometry are reported for benzene solutions of complexes of pyridine with trifluoroacetic, dichloroacetic and chloroacetic acids at 25°C. Solute activities decrease with increasing concentration due to formation of self-associates. It is suggested that dipole-dipole interactions contribute substantially to the stability of the associates.     

Generation and stability of N-phenacyl-4-R-pyridinium ylides in silicon polypodands

Rate constants for the deprotonation reaction of N-phenacyl-4-R-pyridinium bromides (R=H, CH₃, CN) with 1,4-diazabicyclo[2.2.2]octane were measured in three silicon polypodands, Me₂Si24, EtSi34 and PhSi34. Silicon polypodands as open molecular capsules lower the deprotonation rates but increase the stability of the formed ylides in comparison to DMSO and water.     

The reaction of substituted N-phenacyl-pyridinium bromides in the pyridine ring with DABCO and DBU in water and DMSO. Kinetics and DFT studies

The rate constants have been measured for deprotonation reaction of substituted N-phenacyl-pyridinium bromides, in the pyridine ring, with 1,4-diazabicyclo[2,2,2]octane in water and DMSO, and some with 1,8-diazabicyclo[5,4,0]undec-7-ene. The dependence of the rate constant, k, on pK_a of substituted pyridines is made of two distinct linear branches obtained for the salts with electron-withdrawing and electron-donating substituents, respectively. The structures of four salts have been determined by the B3LYP/6-31G(d,p) level of theory and compared with the available X-ray structure. The effect of the substituent and solvent on k values has been discussed.     

Stability of Ibuprofen in its Inclusion Complex with β-Cyclodextrin

The ibuprofen--cyclodextrin inclusion complex was prepared by theco-precipitation method. The identity of the obtained product was verified by X-ray and thermogravimetric techniques. The effect of -cyclodextrin on the stability of ibuprofen was analysed.