Browsing by Author "Nicolaides, Athanassios V."
Now showing items 1-10 of 10
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Article
A computational study of the conformations of the boric acid (B(OH)3), its conjugate base ((HO)2BO-) and borate anion (B(OH)4 -)
Stefani, D.; Pashalidis, Ioannis; Nicolaides, Athanassios V. (2008)The conformations of boric acid (1), its conjugate basis (2) and borate anion (3) have been investigated with the B3LYP, HF, MP2 and QCISD methods with a variety of basis sets. Transition-state structures connecting the ...
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Article
A computational study on the possible role of oxygen in the oxidation of methionine and dimethylsulfide initiated by OH radicals
Xipsiti, C.; Nicolaides, Athanassios V. (2013)The oxidation of methionine residues (Met) is related with the pathogenesis of diseases like Alzheimer's. Density functional theory (B3LYP) calculations are used to investigate the thermochemistry of several possible ...
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Article
Corrigendum to "An improved synthesis of diiodonoradamantane" [Tetrahedron Lett. 50 (2009) 6938-6940] (DOI:10.1016/j.tetlet.2009.08.108)
Ioannou, Savvas; Nicolaides, Athanassios V. (2010)
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Article
Electron affinities of a homologous series of tertiary alkyl radicals and their C-H bond dissociation energies (BDEs)
Petrou, Panayiotis S.; Nicolaides, Athanassios V. (2009)Heats of formation have been derived from G3(MP2)//B3LYP and G3MP2B3(+) atomization energies for tert-butyl radical (6R), cubyl radical, bicyclooctyl radical (1R), and tricyclo[3.3.n.03,7]alk-3(7)-yl (n=0-3, 2R-5R) radicals, ...
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Article
Estimating the π-bond energies and the stabilities of oxy-substituted carbocations
Kouskoulli, Maria A.; Smith, D. M.; Nicolaides, Athanassios V. (2007)Hydroxy-substituted methyl cations CHn (OH)3 - n+, n = 1-3 have been studied with the B3LYP/6-31G* and G3B3 levels of theory. Their relative stabilities have been estimated with isodesmic and isogyric reactions. Increased ...
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Article
An improved synthesis of diiodonoradamantane
Ioannou, Savvas; Nicolaides, Athanassios V. (2009)Τhe synthesis of 3,7-diiodo-tricyclo[3.3.1.03,7]nonane, the main precursor of noradamantene, by iodination of the corresponding diol via its dimesylate affords a threefold higher yield than the direct iodination of the ...
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Doctoral Thesis
The solid state and catalytic properties of some tin containing compounds.
Nicolaides, Athanassios V. (City University, 1984)
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Article
Surface mechanism of the boron adsorption on alumina in aqueous solutions
Demetriou, Antri; Pashalidis, Ioannis; Nicolaides, Athanassios V.; Kumke, M. U. (2013)The adsorption of boron (boric acid) from aqueous solutions on alumina has been investigated at pH 8.0, I = 0.1 M NaClO4, T = 22 ± 3°C, and under normal atmospheric conditions. The characterization of the adsorbed species ...
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Article
Synthesis of a novel diene from a cyclobutane precursor: An entry to 2,9-disubstituted [2]diadamantanes
Ioannou, Savvas; Krassos, H.; Nicolaides, Athanassios V. (2013)In the gas-phase thermolysis (350 C) of heptacyclic cyclobutane 2, n=1, (the [2+2] dimer of noradamantene) two isomeric dienes (the symmetric 5, n=1 and the asymmetric 6a) and the reduction product [2]diadamantane (7-H) ...
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Article
Tricyclo[3.3.1.03,7]nonane-3,7-diyl bis(methanesulfonate)
Ioannou, Savvas; Nicolaides, Athanassios V.; Manos, Manolis J. (2010)The crystal structure of the title compound, C11H 18O6S2, was determined to investigate the effect of the eclipsed mesyl groups on the bond length of the vicinal quaternary C atoms. The two quaternary C atoms of the ...