Showing papers in "Journal of Physical Organic Chemistry in 2006"

TL;DR: In this paper, an exponential parametric model for the correlation of EHSE with the O···O distance, which has asymptotic characteristics at long O −·O distances, was obtained.

TL;DR: In this article, a review of the work carried out in our laboratories on carbon nanotube functionalization is presented, where both covalent (sidewall derivatization) and non-covalent functionalization have been used to solubilize carbon Nanotubes (NTs).

TL;DR: In this article, the spin probes TEMPO, TEMPOL, and CAT-1 were used to investigate microviscosity and micropolarity of imidazolium based ionic liquids bearing either tetrafluoroborate or hexafluorophosphate as anions.

TL;DR: In this article, the authors summarized recent experimental developments in coupling modern sensitive IR spectroscopic techniques with selective mass spectrometric methods, which have allowed for the unambiguous structural characterization of isolated and micro-solvated protonated aromatic molecules in the gas phase.

TL;DR: Using electrospray ionization mass spectrometry in both the positive and negative ion modes, this paper performed on-line monitoring of the reaction in the presence of imidazolium ionic liquids.

TL;DR: The objective of this account is to offer to the non-expert an introduction to the assessment of ion selectivity in vesicles with examples from years of research on functional rigid-rod molecules in biomembranes.

TL;DR: In this paper, it was shown that the sensitivity to changes to solvent polarity for solvolyses of chloroalkanes should be in the order: 1-adamantyl (3)

TL;DR: In this paper, the presence of the hydrophobic effect can be determined with the addition of prohydrophobic and anti-hydrophilic materials to the water solution, and it is possible to determine the detailed geometry of transition states for a number of classical reactions, including alkylation of phenoxide ions on oxygen and carbon.

TL;DR: In this paper, the inductive effect of two common substituents of low or medium polarity is defined by one term, proportional in all series, but an additional parameter is necessary, which depends only on the first atom of the substituent and may be identified with its electronegativity.

TL;DR: A review of nucleophilic substitution reactions can be found in this paper, where a critical account is given about commonly used concepts and practices for interpretation of reactivity trends, and it is questioned whether the SN2/SN1 paradigm is fully appropriate for understanding the factors which govern the outcome of substitution reactions.

TL;DR: In this article, a calorimetric method for the determination of cooperative hydrogen bonding (HB) enthalpy of protonacceptors (B) with associated species of alcohols is proposed.

TL;DR: In this paper, the kinetic aspects of a variety of fragmentation reactions of radical cations involving the cleavage of C-H, OH, C-C, and C-S bonds are summarized.

TL;DR: In this article, photochromic bis-styryl dihydroindolizines (DHIs) 5a-β bearing different cycloalkanone ring sizes were prepared in 11-42% yield via nucleophilic addition of bis-stryl cyclo-alkanones 2a-k to substituted spirocyclopropenes 1a-g.

TL;DR: Oligo(phenylenevinylene)s (OPV) with a 2,5-diaminobenzene center were prepared via twofold Horner olefinations of substituted terephthalaldehydes.

TL;DR: The capacity of hydroxycinnamic acid derivatives to trap peroxyl radicals was evaluated by competitive kinetics and oxygen radical absorbance capacity (ORAC) indexes, using c-phycocyanin and pyranine as target molecules.

TL;DR: In this article, two mono-and homodisubstituted benzene derivatives (meta and para isomers) were optimized at B3LYP/6-311+G** level of theory.

TL;DR: In this paper, the authors used a mass spectrometer to study isolated metallo-supramolecular dendrimer molecules in the gas phase or their host-guest complexes.

TL;DR: In this paper, rate measurements for the reactions of 12 ring-substituted anilines with 2, 4-dinitrophenyl 2,4,6-trinitrodiphenylamines in acetonitrile were reported.

TL;DR: In this paper, the Perturbed Matrix Method (PMM) and the quasi Gaussian entropy (QGE) theory were applied to the intramolecular proton transfer reaction of aqueous malonaldehyde.

TL;DR: In this paper, it was shown that steric effects of ortho-substituted methyl groups in phenols, benzoic acids and acetanilides on ΔHo and ΔSo also parallel effects on the Abraham solvation parameters.

TL;DR: In this paper, the presence of cis and trans conformations of ortho derivatives of substituted benzoic acid esters was found to correlate with the inductive substituent constant σI only.

TL;DR: In this paper, the pH-independent hydrolyses of 4-nitrophenyl chloroformate, NPCF and NPFB in aqueous acetonitrile were studied spectrophotometrically from 15 to 45°C.

TL;DR: In this article, the radical cation of tetraanisyl-o-phenylenediamine (TOP) was investigated and showed to be an almost delocalized system at the borderline between class II and III with low reorganization energy.

TL;DR: In this paper, the second-order rate constants of the reactions of the benzhydrylium ions with the azide ion can unambiguously be determined to yield nucleophilicity parameters N and s for the Azide ion in different alcohols.

TL;DR: In this article, the zero field splitting parameters of two 2,6-dinitrenopyridines were estimated to be |D/hc| ≈ 0.19-0.20 cm−1 and |E/Hc|≅ 0.064−0.066cm−1 by lineshape simulation of frozen solution X-band ESR spectra.

TL;DR: The result indicates that the presence of a CO ligand bound to iron does not preclude the reductive activation of the peroxide, thereby confirming the high affinity of artemisinin for iron(II) heme.

TL;DR: In this article, a model of Cr(III)-silica was used to study C-H activation in ethane by oxidative addition as a possible route to catalytic dehydrogenation.

TL;DR: In this paper, the instantaneous rate constant (IRC) time profiles for single-step mechanisms are straight lines with zero slope, and two independent procedures for calculating IRC time profiles were developed and tested for both simple and complex mechanisms.

TL;DR: In this article, the stereoselective bimolecular radical coupling reactions of phenylpropenoid phenols are described, and the conformational analysis and activation energy using semi-empirical PM3 calculations on the intermediate quinomethides are used to explain the observed stereoseslectivity.

TL;DR: In this paper, the reactions of polyallylamine (PAA) with 4-nitrophenyl acetate (NPA), DNPA, 2,4,6-trinitrophenymethyl methyl carbonate (TNPA), NPC, DNPC and TNPC were subjected to a kinetic investigation in aqueous solution at 25.0°C and an ionic strength of 0.1