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Reactivity Indices (reactivity + index)
Selected AbstractsEmpathy and error processingPSYCHOPHYSIOLOGY, Issue 3 2010Michael J. Larson Abstract Recent research suggests a relationship between empathy and error processing. Error processing is an evaluative control function that can be measured using post-error response time slowing and the error-related negativity (ERN) and post-error positivity (Pe) components of the event-related potential (ERP). Thirty healthy participants completed two measures of empathy, the Interpersonal Reactivity Index (IRI) and the Empathy Quotient (EQ), and a modified Stroop task. Post-error slowing was associated with increased empathic personal distress on the IRI. ERN amplitude was related to overall empathy score on the EQ and the fantasy subscale of the IRI. The Pe and measures of empathy were not related. Results remained consistent when negative affect was controlled via partial correlation, with an additional relationship between ERN amplitude and empathic concern on the IRI. Findings support a connection between empathy and error processing mechanisms. [source] A QSAR analysis of toxicity of Aconitum alkaloidsFUNDAMENTAL & CLINICAL PHARMACOLOGY, Issue 6 2004Angélica M. Bello-Ramírez Abstract Biological activity of Aconitum alkaloids may be related to their toxicity rather than to a specific pharmacological action. A Quantitative structure-activity relationships (QSAR) analysis was performed on the following two groups of alkaloids: compounds with an aroyl/aroyloxy group at R14 position (yunaconitine, bulleyaconitine, aconitine, beiwutine, nagarine, 3-acetyl aconitine, and penduline), and compounds with the aroyloxy group at R4 position (N -deacetyllappaconitine, lappaconitine, ranaconitine, N -deacetylfinaconitine, N -deacetylranaconitine). The LD50 (,mol/kg) of the 12 alkaloids were obtained from the literature. LD50 was significantly lower in group 1 than in group 2. The steric and core,core repulsion energies were significantly higher in group 1. The total energy and heat of formation and electronic energies were significantly lower in group 1. The reactivity index of N, C1,, C4, and C6, were similar between groups. The reactivity index of C2, was significantly higher and the reactivity index of C3, and C5, were significantly lower in group 1. Log P and pKa were similar between groups. Molecular weight was significantly higher in group 1. A significant linear relationship was observed between log LD50 and either analgesic log ED50 or local anesthetic log ED50. The LD50/analgesic ED50 obtained from average values was 5.9 for group 1 and 5.0 for group 2. However, the LD50/local anesthetic ED50 was 40.4 and 318, respectively. The study supports that the analgesic effects of these alkaloids are secondary to their toxic effects whereas alkaloids from group 2 are susceptible to be further studied as local anesthetic agents. [source] The human mirror neuron system in a population with deficient self-awareness: An fMRI study in alexithymiaHUMAN BRAIN MAPPING, Issue 7 2009Yoshiya Moriguchi Abstract The mirror neuron system (MNS) is considered crucial for human imitation and language learning and provides the basis for the development of empathy and mentalizing. Alexithymia (ALEX), which refers to deficiencies in the self-awareness of emotional states, has been reported to be associated with poor ability in various aspects of social cognition such as mentalizing, cognitive empathy, and perspective-taking. Using functional magnetic resonance imaging (fMRI), we measured the hemodynamic signal to examine whether there are functional differences in the MNS activity between participants with ALEX (n = 16) and without ALEX (n = 13), in response to a classic MNS task (i.e., the observation of video clips depicting goal-directed hand movements). Both groups showed increased neural activity in the premotor and the parietal cortices during observation of hand actions. However, activation was greater for the ALEX group than the non-ALEX group. Furthermore, activation in the left premotor area was negatively correlated with perspective-taking ability as assessed with the interpersonal reactivity index. The signal in parietal cortices was negatively correlated with cognitive facets assessed by the stress coping inventory and positively correlated with the neuroticism scale from the NEO five factor personality scale. In addition, in the ALEX group, activation in the right superior parietal region showed a positive correlation with the severity of ALEX as measured by a structured interview. These results suggest that the stronger MNS-related neural response in individuals scoring high on ALEX is associated with their insufficient self-other differentiation. Hum Brain Mapp, 2009. © 2008 Wiley-Liss, Inc. [source] Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theoryINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2006Mihai V. Putz Abstract A unified Mulliken valence with Parr ground-state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite-difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source] Comparative study of kinetics and reactivity indices of free radical polymerization reactions,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2005K. Van Cauter Abstract Density functional theory calculations are used to determine the kinetics and reactivity indices of the first propagation steps of the polyethylene and poly(vinyl chloride) polymerization. Transition state theory is applied to evaluate the rate coefficient from the microscopically determined energies and partition functions. A comparison with the experimental Arrhenius plots validates the level of theory. The ability of reactivity indices to predict certain aspects of the studied propagation reactions is tested. Global softnesses of the reactants give an indication of the relative energy barriers of subsequent monomer additions. The correlation between energy and hardness profiles along the reaction path confirm the principle of maximum hardness. Local indices predict the regioselectivity of the attack of the growing radical to vinyl chloride. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source] Synthetic popularity reflects chemical reactivityJOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 9 2009Bartlomiej Kowalczyk Abstract Large and diverse databases of chemical reactions contain statistically significant information about the propensities of molecules to undergo specific chemical transformations. It is shown that this information can be quantified to reflect reaction thermodynamics/kinetics and can be used to construct primitive (yet accurate) reactivity indices from the counts of reported reactions involving molecules/molecular positions of interest. These indices correlate with frontier orbital (FO) populations or Hammett , and , parameters for a range of reactions involving aromatic substrates. These findings suggest that large chemical databases are not only a historical repository of chemical knowledge but also tools with which one can make useful chemical predictions. Copyright © 2009 John Wiley & Sons, Ltd. [source] Relationship between nucleophilicity/electrophilicity indices and reaction mechanisms for the nucleophilic substitution reactions of carbonyl compoundsJOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 4 2004Paola Campodonico Abstract Theoretical electrophilicity and nucleophilicity scales, defined in terms of electronic reactivity indices, were tested for the reaction of a series of carbonates with neutral and charged reagents of varying nucleophilicity. The electrophilicity and nucleophilicity scales were used to rationalize some mechanistic aspects developed by these reacting systems: the greater the electrophilicity/nucleophilicity difference, the more concerted the reaction mechanism will be. Conversely, a small electrophilicity/nucleophilicty gap will in general be associated with a stepwise reaction mechanism. Copyright © 2004 John Wiley & Sons, Ltd. [source] Molecular Structure and QSAR Study on Antispasmodic Activity of some Xanthoxyline DerivativesARCHIV DER PHARMAZIE, Issue 5 2006Rodrigo dos Santos Abstract Semi-empirical molecular orbital calculations at AM1 level were done with the aim to investigate the structure-activity relationships of antispasmodic activities of ten 2-(X-benzyloxy)-4,6-dimethoxyacetophenones with X = H, 4,-F, 4,-NO2, 4,-CH3, 4,-Cl, 3,,4,-(CH3)2, 4,-OCH3, 4,-Br, 4,-OCH2C6H5, and 4,-C(CH3)3, against acetylcholine-induced contraction of the guinea pig ileum. The most significant quantum chemical descriptors for this series of compounds were the net atomic charges, nucleophilic and electrophilic frontier electron density, HOMO and LUMO orbitals, and reactivity indices. While no significant correlations were found employing molecular parameters such as heat of formation, dipole moment, molecular polarizability, and so on, good correlations were obtained using the reactivity indices of HOMO and LUMO orbitals at specific atoms of the molecules. These results indicate that the spatial distribution of HOMO and LUMO orbitals over these specific atoms play an important role for an increase of biological activity. [source] DFT-HSAB Prediction of Regioselectivity in 1,3-Dipolar Cycloadditions: Behavior of (4-Substituted)benzonitrile Oxides towards Methyl Propiolate,CHEMISTRY - A EUROPEAN JOURNAL, Issue 4 2006Alessandro Ponti Dr. Abstract The regioselectivity of 1,3-dipolar cycloadditions between (4-substituted)benzonitrile oxides and methyl propiolate cannot be rationalized on the basis of the electron demand of the reactants or frontier molecular-orbital theory. To this problem, we have applied a quantitative formulation of the hard,soft acid,base principle developed within the density functional theory. Global and local reactivity indices were computed at B3LYP/6-311+G(d,p) level. The details of charge transfer upon the reactive encounter have been elucidated, and the computed regioselectivity has been shown to be in good agreement with experimental data. [source] | ||||||||||