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Kelly P. Abad

Bio: Kelly P. Abad is an academic researcher from Brandon University. The author has contributed to research in topics: Environmentally friendly & Hydrogen production. The author has an hindex of 1, co-authored 1 publications receiving 4 citations.

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Journal ArticleDOI
TL;DR: From the calculated thermodynamics, it appears that the Ni(SeNHC2(CN)2)2 complex is predicted to catalyze the production of H2 gas under mildly reducing conditions relative to the SHE, and may offer a means to improve the catalysts for H2 production.
Abstract: To reduce our carbon footprint, we must look at alternative non-carbon-containing fuels to prevent continued global climate change. One environmentally friendly alternative fuel is molecular hydrog...

4 citations


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01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

1,652 citations

01 Jan 1994
TL;DR: In this article, the synthesis, structures, and redox properties of isomorphous Ni(I1) thiolato and selenolato complexes of the tridentate ligands bis(2-(hydrochalcogeno)ethyl)methylamines are reported.
Abstract: The syntheses, structures, and redox properties of isomorphous Ni(I1) thiolato and selenolato complexes of the tridentate ligands bis(2-(hydrochalcogeno)ethyl)methylamines are reported. Reaction of Ni(0Ac)z with bis(2mercaptoethy1)methylamine leads to the formation of a dimeric complex, bis{ [@-2-mercaptoethyl)(2-mercaptoethyl)methylaminato(2-)]nickel(II)}, [Ni(l)]2. This complex contains planar, diamagnetic Ni(I1) centers ligated by a tertiary amine N-donor atom, a terminal thiolate, and two thiolates that bridge to the second Ni center in the dimer. Crystals of [Ni(l)]2 form in orthorhombic space group h a 2 1 with cell dimensions a = 19.695(2) 8, b = 6.042(2) 8, c = 13.463(3) 8, V = 1602(1) A3, and Z = 4. Reaction of Ni(0Ac)p with bis(2-(hydroseleno)ethy1)methylamine results in the formation of a structurally analogous dimeric complex, bis([@-2-(hydroseleno)ethyl)(2-(hydroseleno)ethyl)methylaminato(2-)]nickel(II)}, [Ni(2)]2, where all of the chalcogenolate donors are selenolates. Crystals of [Ni(2)]2 are isomorphous with those of [Ni(l)]z, with a = 20.040(8) 8, b = 6.265(2) 8, c = 13.590(5) 8, and V = 1706(2) A3, One-electron oxidation of either dimeric complex leads to the formation of radical cations, which exhibit EPR spectra consistent with S = l/2 radicals. For [Ni(l)]2+ the g values observed (gx = 2.20, g, = 2.14, g, = 2.02) are essentially identical to those observed for a reduced and catalytically viable redox state of Fe,Ni hydrogenases (gx = 2.20, g, = 2.14, g, = 2.01). The substitution of Sefor S-donors in [Ni(2)]2 does not alter the observed g values much (gx = 2.23, g, = 2.14, g, = 2.05) but leads to the observation of 77Se hyperfine coupling (A, = 129 G) that indicates that the molecular orbital containing the unpaired spin is largely Se in character (54%). Reaction of either dimeric complex with CNleads to the formation of mononuclear trans-dichalcogenolate complexes, [Ni(l)CN]and [Ni(2)CN]-. Exposure of [Ni(l)CN]to 0 2 leads to the quantitative formation of a monosulfinato complex. In contrast, the selenolato complex does not react with 0 2 under the same conditions. The role of selenocysteinate ligation in Fe,Ni,Se hydrogenases is discussed in view of this chemistry.

37 citations

Journal ArticleDOI
TL;DR: A new cobalt complex, [(btep)CoBr2], was produced by the reaction of CoBr2 and bis(methylthioether)pyridine (btep), and its structure has been determined by X-ray crystallography as mentioned in this paper.

3 citations

Journal ArticleDOI
TL;DR: In this article, the reactivity of OH with Ni(X2C2H2)2 and Ni(S or Se) was investigated, and it was found that the OH radical attacks a backbone C atom.
Abstract: In the present study, the reactivity of OH with Ni(X2C2H2)2 and Ni(X2C2H2)2 – (where X = S or Se) was investigated. From the thermodynamics, it found that the OH radical attacks a backbone C atom o...