Recent Submissions

  • Fluorine-Fluorine Spin-Spin Coupling Constants in Aromatic Compounds: Correlations with the Delocalization Index and with the Internuclear Separation. 

    Castillo, Norberto, Cherif F. Matta, and Russell J. Boyd. 2005. "Fluorine-Fluorine Spin-Spin Coupling Constants in Aromatic Compounds: Correlations with the Delocalization Index and with the Internuclear Separation.." Journal of Chemical Information and Modeling 45(2): 354-359.
    This paper describes a new empirical approach for the evaluation of fluorine-fluorine spin-spin coupling consts. (JFF) in arom. compds. The correlations between JFF and the delocalization index calcd. within the framework ...
  • The first example of a cage critical point in a single ring: A novel twisted ?-helical ring topology. 

    Castillo, Norberto, Cherif F. Matta, and Russell J. Boyd. 2005. "The first example of a cage critical point in a single ring: A novel twisted ?-helical ring topology.." Chemical Physics Letters 409(4-6): 265-269.
    A type of cage crit. point (CCP) that has remained so far only a math. possibility' is reported for the first time. A CCP enclosed by two ring surfaces is found in a single ring in each of three derivs. of 1,12-difluorob ...
  • An Atoms in Molecules Study of the Halogen Resonance Effect. 

    Castillo, Norberto, and Russell J. Boyd. 2006. "An Atoms in Molecules Study of the Halogen Resonance Effect.." Journal of Chemical Theory and Computation 2(2): 271-280.
    We report a detailed study by means of the theory of atoms in mols. (AIM) of the resonance effect exhibited in systems where a halogen is adjacent to a carbon-carbon double bond. Moreover, we have carried out a comparable ...
  • The host-guest inclusion complex of p-chlorophenol inside ?-cyclodextrin: An atoms in molecules study. 

    Castillo, Norberto, and Russell J. Boyd. 2005. "The host-guest inclusion complex of p-chlorophenol inside ?-cyclodextrin: An atoms in molecules study.." Chemical Physics Letters 416(1-3): 70-74.
    We report a study of the inclusion complex of p-chlorophenol inside ?-cyclodextrin (?-CD) by the theory of atoms in mols. (AIM). We use a quant. comparison of some AIM properties of isolated p-chlorophenol (PCP) and the ...
  • Theoretical Study of the Thermolysis of ?-Hydroxyl Aldehydes. 

    Castillo, Norberto, and Russell J. Boyd. 2006. "Theoretical Study of the Thermolysis of ?-Hydroxyl Aldehydes.." Journal of Physical Chemistry A 110(28): 8710-8718.
    A mechanism involving a six-membered cyclic transition state where the hydrogen of the hydroxyl group interacts with the oxygen of the carbonyl group has been proposed previously to describe the thermolysis of many ?-hydroxyl ...
  • A theoretical study of the fluorine valence shell in methyl fluoride. 

    Castillo, Norberto, and Russell J. Boyd. 2005. "A theoretical study of the fluorine valence shell in methyl fluoride.." Chemical Physics Letters 403(1-3): 47-54.
    We report a detailed characterization of the valence shell charge concn. (VSCC) of fluorine in Me fluoride through the atoms in mols. theory. A comparison between the VSCCs of fluorine and neighboring elements (N, O, P, ...
  • Statistical electron correlation coefficients for 29 states of the heliumlike ions. 

    Cann, Natalie Mary, Russell J. Boyd, and Ajit J. Thakkar. 1993. "Statistical electron correlation coefficients for 29 states of the heliumlike ions.." International Journal of Quantum Chemistry, Quantum Chemistry Symposium 27(Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods, 1993): 33-42.
    Statistical electron correlation coeffs. provide overall measures of the difference between the electron pair d. and the product of one-electron densities. Explicitly correlated wave functions are used to compute radial ...
  • Charge and Intracule Densities in Singly Excited Helium-Like Ions 

    CANN, NM, RJ BOYD, and AJ THAKKAR. 1993. "Charge and Intracule Densities in Singly Excited Helium-Like Ions." Journal of Chemical Physics 98(9): 7132-7139.
    The variation of the charge and intracule densities of singly excited states of two-electron ions with respect to spin multiplicity, nuclear charge, degree of excitation, and angular momentum quantum number is studied ...
  • The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules. 

    Boyd, Russell J., and Liang Chen Wang. 1989. "The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules.." Journal of Computational Chemistry 10(3): 367-375.
    The topol. properties of the electron d. and the properties of an atom in a mol. are calcd. by means of second-order Moeller-Plesset perturbation theory (MP2) and compared with the results of CI calcns. (CI2) which include ...
  • Theoretical Studies of the Radiation Products of Hydroxyproline. 

    Ban, Fuqiang, James W. Gauld, and Russell J. Boyd. 2000. "Theoretical Studies of the Radiation Products of Hydroxyproline.." Journal of Physical Chemistry A 104(37): 8583-8592.
    The radiation products of hydroxyproline have been investigated using d. functional theory. In the resulting radicals, the choice of the apical ring atom is found to be dependent on the nature and strength of the intramol. ...
  • Angular aspects of electron correlation and the Coulomb hole. 

    Boyd, Russell J., and Main C. Yee. 1982. "Angular aspects of electron correlation and the Coulomb hole.." Journal of Chemical Physics 77(7): 3578-3582.
    The simple phys. picture of the Coulomb hole due to Coulson and Neilson was extended to reveal the shape of the Coulomb hole in the ground state of He. The approach is based on a pair distribution function h(r12,r1,?) which ...
  • Sulfonyl radicals, sulfinic acid, and related species: an ab initio molecular orbital study. 

    Boyd, Russell J., Abha Gupta, Richard F. Langler, Stephen P. Lownie, et al. 1980. "Sulfonyl radicals, sulfinic acid, and related species: an ab initio molecular orbital study.." Canadian Journal of Chemistry 58(4): 331-338.
    Extensive ab initio MO calcns. on 6 sulfonyl radicals (XSO2 where X = H, CH3, NH2 OH, F, and Cl), the simplest sulfinic acid HSO2H and its isomeric sulfonic H2SO2, the HSO2- anion of sulfinic acid, the isomeric anion SO2H-, ...
  • Geometries, energies and polarities of cyanopolyynes. 

    Boyd, Russell J., William E. Jones, and Kenneth W. Ling. 1981. "Geometries, energies and polarities of cyanopolyynes.." Chemical Physics 58(2): 203-210.
    Single-determinant ab initio MO theory was applied to the description of the equil. geometries, total energies, atomization energies, force consts., dipole moments and total at. charges of the 1st 5 cyanopolyynes, H(C?C)nCN ...
  • A Density Functional Theory Study of the Radiation Products of Glycine. 

    Ban, Fuqiang, James W. Gauld, and Russell J. Boyd. 2000. "A Density Functional Theory Study of the Radiation Products of Glycine.." Journal of Physical Chemistry A 104(21): 5080-5086.
    D. functional theory was employed to investigate the radicals that have been proposed to be formed upon irradn. of glycine crystals. The present theor. study suggests that the radicals are R1: +NH3C•HCOO-; R2: •CH2COOH; ...
  • Secondary H/D isotope effects and transition state looseness in nonidentity methyl transfer reactions. Implications for the concept of enzymic catalysis via transition state compression. 

    Boyd, Russell J., Chan Kyung Kim, Zheng Shi, Noham Weinberg, et al. 1993. "Secondary H/D isotope effects and transition state looseness in nonidentity methyl transfer reactions. Implications for the concept of enzymic catalysis via transition state compression.." Journal of the American Chemical Society 115(22): 10147-10152.
    The kinetic and thermodn. CH3/CD3 isotope effects (kH/kD and KH/KD) in the forward and reverse directions of ten nonidentity Me transfer reactions, X- + CH3Y ? XCH3 + Y-, and the kinetic isotope effects of five identity ...
  • Electron correlation, isoelectronic, isonuclear, spin, and excitation aspects of Politzer-Parr partitioning. 

    Boyd, Russell J., and George E. Markus. 1980. "Electron correlation, isoelectronic, isonuclear, spin, and excitation aspects of Politzer-Parr partitioning.." Journal of Chemical Physics 72(10): 5399-5404.
    The effect of electron correlation on the Politzer-Parr procedure for partitioning the electron d. of an atom into core and valence regions is investigated by use of CI wave functions. Although the effect is generally ...
  • Molecular orbital structures of sulfones. 

    Boyd, Russell J., and Jeffrey P. Szabo. 1982. "Molecular orbital structures of sulfones.." Canadian Journal of Chemistry 60(6): 730-734.
    Ab initio MO calcns. are reported for several cyclic and acyclic sulfones. The geometries of XSO2Y, and X, Y = H, F, or CH3 are optimized at the STO-3G* level. Similar calcns. are reported for the smallest cyclic sulfone, ...
  • Electronegativities of the elements from a nonempirical electrostatic model. 

    Boyd, Russell J., and George E. Markus. 1981. "Electronegativities of the elements from a nonempirical electrostatic model.." Journal of Chemical Physics 75(11): 5385-5388.
    An electrostatic model, according to which the electronegativity of an atom is identified with the electrostatic force between the effective nuclear charge and an electron at a distance equal to the relative radius of the ...
  • Conformations of simple disulfides and L-cystine. 

    Boyd, Russell J., John S. Perkyns, and R. Ramani. 1983. "Conformations of simple disulfides and L-cystine.." Canadian Journal of Chemistry 61(6): 1082-1085.
    Ab initio MO calcns. at the STO-3G and STO-3G* levels on H2S2, Me2S2, Et2S2, and L-cystine show that the min. energy conformation occurs at the angle at which the S-S overlap population is at a max. The calcns. favor a ...
  • The electron density as calculated from density functional theory. 

    Boyd, Russell J., Jian Wang, and Lief A. Eriksson. 1995. "The electron density as calculated from density functional theory.." Recent Advances in Computational Chemistry 1(Recent Advances in Density Functional Methods, Pt. 1): 369-401.
    Electron densities calcd. for a variety of systems by means of d. functional theory (DFT) were compared with the results given by several conventional ab initio methods, including Hartree-Fock (HF), second-order Moeller-Plesset ...

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