Determination of multiple electron affinities of carbon disulfide using electron-capture detection

Electron Affinity, Gas-Phase Acidity, Bond Dissociation Energy, and Negative Ion States of Nitromethane

“…The kinetic model of the ECD has been described previously. − ,,,− It also applies to thermal negative ion mass spectrometry, NIMS . The ECD reactions are …”

“…Figure shows ECD data for CCl 4 (β region), O 2 (α and β regions), C 6 H 5 COCH 3 , acetophenone (α region), nitromethane (α to γ), and nitrotoluene. The use of data for CCl 4 and acetophenone to determine A D and ( A N /2 A D ) has been described previously . The curve for O 2 in Figure was obtained by fitting the data to the general ECD equation for a single state (eq 2).…”

“…Calculated curves and data for O 2 and acetophenone, and calculated curves for CCl 4 and nitromethane. The O 2 and the α-nitrotoluene data are taken from ref while the use of the acetophenone and CCl 4 data to characterize the detector is discussed in ref . The dotted lines with a positive slope are data in the α region, where the adiabatic electron affinity is equal to this slope times R , the gas constant. …”

“…The objective is to minimize σ(EA) = |{EA(CURES EC) − EA(experimental)}|. To date, CURES EC has been successfully applied [σ(EA) < 0.1 eV ] to 300+ molecules and radicals. − A newly developed quantum mechanical computer simulation will be used to verify adiabatic electron affinities. This is designated READS TCT for the estimation of Relative Electron Affinities by Dimolecular Simulation of Thermal Charge Transfer experiments.…”