Boyd, Russell J.
Russell J. Boyd
Professor Emeritus
Email: russell.boyd@dal.ca
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FluorineFluorine SpinSpin Coupling Constants in Aromatic Compounds: Correlations with the Delocalization Index and with the Internuclear Separation.
This paper describes a new empirical approach for the evaluation of fluorinefluorine spinspin 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.
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 1,12difluorob ... 
An Atoms in Molecules Study of the Halogen Resonance Effect.
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 carboncarbon double bond. Moreover, we have carried out a comparable ... 
The hostguest inclusion complex of pchlorophenol inside ?cyclodextrin: An atoms in molecules study.
We report a study of the inclusion complex of pchlorophenol inside ?cyclodextrin (?CD) by the theory of atoms in mols. (AIM). We use a quant. comparison of some AIM properties of isolated pchlorophenol (PCP) and the ... 
Theoretical Study of the Thermolysis of ?Hydroxyl Aldehydes.
A mechanism involving a sixmembered 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.
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.
Statistical electron correlation coeffs. provide overall measures of the difference between the electron pair d. and the product of oneelectron densities. Explicitly correlated wave functions are used to compute radial ... 
Charge and Intracule Densities in Singly Excited HeliumLike Ions
The variation of the charge and intracule densities of singly excited states of twoelectron 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.
The topol. properties of the electron d. and the properties of an atom in a mol. are calcd. by means of secondorder MoellerPlesset perturbation theory (MP2) and compared with the results of CI calcns. (CI2) which include ... 
Theoretical Studies of the Radiation Products of Hydroxyproline.
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.
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.
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.
Singledeterminant 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.
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.
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 PolitzerParr partitioning.
The effect of electron correlation on the PolitzerParr 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.
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 STO3G* level. Similar calcns. are reported for the smallest cyclic sulfone, ... 
Electronegativities of the elements from a nonempirical electrostatic model.
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 Lcystine.
Ab initio MO calcns. at the STO3G and STO3G* levels on H2S2, Me2S2, Et2S2, and Lcystine show that the min. energy conformation occurs at the angle at which the SS overlap population is at a max. The calcns. favor a ... 
The electron density as calculated from density functional theory.
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 HartreeFock (HF), secondorder MoellerPlesset ...