101,854 research outputs found
A theoretical study on the spectral and electrochemical properties of Ferrocene in different solvents
No full textA theoretical-computational study based on Molecular Dynamics simulations and Perturbed Matrix Method (MD-PMM) calculations was carried out for evaluating some properties of solvated Ferrocene including the UV-Vis spectrum and the redox potential. The results, in rather good agreement with the experimental values, display that Ferrocene low-lying excited states are scarcely affected by the change of solvent polarity. On the other hand, the Ferrocene/Ferricinum redox potential show a sharp, although not dramatic, dependency on the nature of the solvent essentially because of the sensitivity of the charged Ferricinium species to the solvent electric field fluctuation. The present study is the first one theoretically addressing, with the use of explicit solvent calculations, the Ferrocene UV spectrum and the Ferricinium/Ferrocene couple redox potential, a quantity proposed by the IUPAC Electrochemical Commission as reference electrode potential for non-aqueous solutions. (c) 2013 Elsevier B.V. All rights reserved
Van der Waals interactions in a monosolvated chiral fluorinated molecule: R2PI vibroelectronic spectra of (R)-1-phenyl-2,2,2-trifluoroethanol clustered with water
No full textOne colour mass selected resonant two photon ionization R2PI spectra of supersonically expanded (R)-1-phenyl-2,2,2-trifluoroethanol (FER) and its complex with water are reported. The excitation spectra are analyzed and discussed on the basis of theoretical predictions at the B3LYP/6-31G** level of theory. In the most stable conformer of FER, the OH group establishes an intramolecular hydrogen bond with one of the fluorine atoms of CF3. In the FER/water complex the formation of a structure in which the water molecule acts as proton acceptor from the OH group and proton donor to the fluorine atom of the CF3 group is found. (c) 2007 Elsevier B.V. All rights reserved
Monosolvation of R-1-phenyl-2,2,2-trifluoroethanol with amines: Configurational effects on the excitation, ionization, and fragmentation of diastereomeric complexes
No full textWavelength and mass selected resonant two-photon ionization spectra of molecular clusters between R-1-phenyl-2,2,2-trifluoroethanol (FER) and methylamine (M) or the enantiomers of 2-aminobutane (A(R) and A(S)) were recorded after supersonic molecular beam expansion and analyzed with the aid of ab initio molecular orbital calculations. The experimental results agree with theoretical calculations pointing to the predominance of the two most stable conformers of monosolvated FER whose CF3 group establishes intense NH center dot center dot center dot F interactions with the selected amines so as to orient them away from the aromatic ring. This reduces the enantio selectivity of FER toward the 2-aminobutane enantiomers as compared to that exhibited by the R-1-phenylethanol (E-R) analogue, where obviously NH center dot center dot center dot F interactions are absent
Van der Waals interactions in a monosolvated chiral fluorinated molecule: R2PI vibroelectronic spectra of (R)-1-phenyl-2,2,2-trifluoroethanol clustered with water
No full textOne colour mass selected resonant two photon ionization R2PI spectra of supersonically expanded (R)-1-phenyl-2,2,2-trifluoroethanol (FER) and its complex with water are reported. The excitation spectra are analyzed and discussed on the basis of theoretical predictions at the B3LYP/6-31G** level of theory. In the most stable conformer of FER, the OH group establishes an intramolecular hydrogen bond with one of the fluorine atoms of CF3. In the FER/water complex the formation of a structure in which the water molecule acts as proton acceptor from the OH group and proton donor to the fluorine atom of the CF3 group is found. (c) 2007 Elsevier B.V. All rights reserved
Monosolvation of R-1-phenyl-2,2,2-trifluoroethanol with amines: configurational effects on the excitation, ionization, and fragmentation of diastereomeric complexes.
No full textWavelength and mass selected resonant two-photon ionization spectra of mol. clusters between R-1-phenyl-2,2,2-trifluoroethanol (FER) and methylamine (M) or the enantiomers of 2-aminobutane (AR and AS) were recorded after supersonic mol. beam expansion and analyzed with the aid of ab initio MO calcns. The exptl. results agree with theor. calcns. pointing to the predominance of the two most stable conformers of monosolvated FER whose CF3 group establishes intense NHF interactions with the selected amines so as to orient them away from the arom. ring. This reduces the enantioselectivity of FER toward the 2-aminobutane enantiomers as compared to that exhibited by the R-1-phenylethanol (ER) analog, where obviously NHF interactions are absent
Bibliographie Hilarion G. Petzold 1958 – 2009 mit Anhang als Einführung
No full textDieses Archiv enthält die Gesamtbibliographie der Werke des Autors nebst einiger Texte „Über H. G. Petzold“ im Schlussteil der Bibliographie sowie einen Anhang mit einer Einführung in die Architektur des Werkes in seinem wissenslogischen Aufbau als Ausarbeitung seines „Tree of Science Modells“ (2007).This archive contains the complete bibliography of the author and some texts about H. G. Petzold, moreover an epilogue with an introduction to the architecture of the works in its epistemological structure and composition and as an elaborations of Petzold’s „Tree of Science Modell (2007).https://www.fpi-publikation.de/polyloge/01-2009-petzold-h-g-gesamtbibliographie-h-g-petzold-1958-2009-updating-november2009/peerReviewedpublishedVersio
Dispelling the Myths Behind First-author Citation Counts
No full textWe conducted a full-scale evaluative citation analysis study of scholars in the XML research field to explore just how different from each other author rankings resulting from different citation counting methods actually are, and to demonstrate the capability of emerging data and tools on the Web in supporting more realistic citation counting methods. Our results contest some common arguments for the continued
use of first-author citation counts in the evaluation of scholars, such as high correlations between author rankings by first-author citation counts and other citation
counting methods, and high costs of using more realistic citation counting methods that are not well-supported by the ISI databases. It is argued that increasingly available digital full text research papers make it possible for citation analysis studies to go beyond what the ISI databases have directly supported and to employ more
sophisticated methods
Recommended from our members
3346: Samuel G. Freedman, author, 2013
No full textPhotograph of author Samuel G. Freedman, at NT Daily Slash meeting in the Mayborn School of Journalism at UNT
The Right to Strike under the United States Constitution: Theory, Practice, and Possible Implications for Canada
No full textAnswering critics of the Canadian Supreme Court's judgment in B.C. Health, the author argues that the Court laid the foundation for a principled and durable doctrine protecting constitutional labour rights, one that goes directly to the heart of the matter — the inequality of workers’ power in the employment relation. In the author’s view, two paths could lead from B.C. Health to the recognition of Charter protec- tion for a right to strike: one that treats the right as an accessory to col- lective bargaining, and one that upholds the right directly on the basis of the Charter values of equality and participation. The author supports the latter approach, contending that constitutional rights should be defined in relation to fundamental values, in a way that is not contingent on time-bound or fact-sensitive assessments about the role of strikes within a particular collective bargaining regime. Although a Charter right to strike may involve the courts in difficult choices about when to defer to legislative policy decisions, and courts may lack the institutional capac- ity to deal effectively with labour law issues, the author points out that judges can look to ILO standards for expert guidance. Noting that the U.S. experience in this area might be of considerable use to Canadians, the author concludes by providing an overview of American case law concerning a constitutional right to strike.Peer reviewe
- …
