Cyclopentadienyl, Indenyl, and Fluorenyl Anions:  Gas-Phase and Solvation Energy Contributions to Electron Detachment Energies

1997 ◽  
Vol 119 (9) ◽  
pp. 2249-2254 ◽  
Author(s):  
Bettina Römer ◽  
Gordon A. Janaway ◽  
John I. Brauman
Keyword(s):  
Gas Phase ◽  
Solvation Energy ◽  
Electron Detachment

On the stabilization of the carbonate dianion by sulfur dioxide

2010 ◽  
Vol 88 (11) ◽  
pp. 1125-1135 ◽  
Author(s):  
Friedrich Grein ◽  
Justin K. Chan ◽  
Idlir Liko
Keyword(s):  
Sulfur Dioxide ◽  
Oxygen Atom ◽  
Gas Phase ◽  
Single Point ◽  
Basis Set ◽  
Water Molecules ◽  
Electron Detachment ◽  
Optimized Geometries

The stabilization in the gas phase of the carbonate dianion [Formula: see text] by SO2 molecules is being investigated. The geometries of various isomers of [Formula: see text] (SO2)n and [Formula: see text] (SO2)n, for n = 1–4, have been optimized by the B3PW91/6−311+G(3df) method. Single-point CCSD and CCSD(T) energies at the DFT-optimized geometries were obtained for n = 1–3, using the 6−311+G(d) basis set. For n = 1 and 2, the monoanionic clusters are adiabatically more stable than the dianionic ones. However, starting at n = 3, they become less stable. The CCSD adiabatic electron detachment energy of the dianionic cluster switches from −0.39 eV for n = 2 to +0.20 eV for n = 3. The vertical electron detachment energy turns positive at n = 2, with a CCSD value of 1.35 eV. Several of the less stable dianionic, and most of the monoionic clusters, are characterized by the transfer of an oxygen atom from CO3 to SO2, forming [Formula: see text] or [Formula: see text] units, owing to [Formula: see text] + CO2 being more stable than [Formula: see text] + SO2. For the stabilization of the sulfate dianion by stepwise hydration, studied both experimentally and theoretically by other groups, a minimum of three water molecules was required.

Linear solvation energy relationships. 21. Gas-phase data as tools for the study of medium effects

1984 ◽  
Vol 88 (19) ◽  
pp. 4414-4420 ◽  
Author(s):  
Jose Luis M. Abboud ◽  
Georges Guiheneuf ◽  
M'hammed Essfar ◽  
R. W. Taft ◽  
Mortimer J. Kamlet
Keyword(s):  
Gas Phase ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Medium Effects ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Phase Data ◽  
Linear Solvation

C??C Backbone Fragmentation Dominates in Electron Detachment Dissociation of Gas-Phase Polypeptide Polyanions

2005 ◽  
Vol 11 (6) ◽  
pp. 1803-1812 ◽  
Author(s):  
Frank Kjeldsen ◽  
Oleg A. Silivra ◽  
Igor A. Ivonin ◽  
Kim F. Haselmann ◽  
Mikhail Gorshkov ◽  
...  
Keyword(s):  
Gas Phase ◽  
Electron Detachment Dissociation ◽  
Electron Detachment

Enthalpy and entropy studies with some copper(II) bis(diamine) complexes and some comments on solvation energy and gas-phase enthalpies

1975 ◽  
Vol 14 (1) ◽  
pp. 197-199 ◽  
Author(s):  
C. Bianchini ◽  
L. Fabbrizzi ◽  
P. Paoletti ◽  
A. B. P. Lever
Keyword(s):  
Gas Phase ◽  
Solvation Energy ◽  
Enthalpy And Entropy
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