Ermittlung der Elektronenaffinitäten von Maleinsäureanhydrid, -thioanhydrid, -imid und einiger ihrer disubstituierten Halogen- derivate über CT-Messungen und ihre semiempirische Berechnung (MINDO/3) (original) (raw)
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Zeitschrift für anorganische und allgemeine Chemie, 1999
Inhaltsu È bersicht. Die He(I)-Photoelektronen-Spektren von Tellurocarbonyldifluorid F 2 C=Te und seinem Trifluormethyl-Derivat F 3 C(F)C=Te sowie den Ditelluretanen: 2,2,4,4-Tetrafluor-1,3-ditelluretan, 2,4-Difluor-2,4-bis(trifluormethyl)-1,3-ditelluretan und 2,4-Dichlor-2,4-bis(trifluormethyl)-1,3ditelluretan werden durch ab initio Rechnungen, Radikalkation-Zustandsvergleiche sowie anhand aufgelo È ster Schwingungsfeinstrukturen zugeordnet. Tellurocarbonyldifluoride and its Derivatives: (HeI)-Photoelectron Spectra and HF, GF as well as DFT Calculations Abstract. The He(I) photoelectron spectra of tellurocarbonyldifluoride F 2 C=Te, its trifluormethyl derivative F 3 C(F)C=Te and of the ditelluretanes: 2,2,4,4-tetrafluor-1,3ditelluretane, 2,4-difluoro-2,4-bis(trifluormethyl)-1,3-ditelluretane und und 2,4-dichloro-2,4-bis(trifluormethyl)-1,3-ditelluretane are assigned by ab initio calculations, radical cation state comparison and based on resolved vibrational fine structures.
Zeitschrift für Naturforschung A
The MINDO/3- and the MNDO-method have been used to determine the site of protonation of Aniline in the gas phase. We used the results of our semiempirical calculations together with the electrostatic "Solvaton-Model" to study the influence of the solvent on the energetics of the protonation of some amines and the site of protonation in Aniline. Our results indicate that the "Solvaton-Model", although neglecting specific interactions between solvent and solute such as the formation of hydrogen bonds, describes the change of the energy of solvation during the protonation in a rather successful agreement with experimentel results.