Binding Energies for Doubly-Charged Ions M2+= Mg2+, Ca2+and Zn2+with the Ligands L = H2O, Acetone andN-methylacetamide in Complexes M forn= 1 to 7 from Gas Phase Equilibria Determinations and Theoretical Calculations

2000 ◽  
Vol 122 (42) ◽  
pp. 10440-10449 ◽  
Author(s):  
Michael Peschke ◽  
Arthur T. Blades ◽  
Paul Kebarle
Keyword(s):  
Phase Equilibria ◽  
Gas Phase ◽  
Theoretical Calculations ◽  
Binding Energies ◽  
Doubly Charged Ions ◽  
Doubly Charged ◽  
Charged Ions

scholarly journals A Study of Ion Kinetic Energy Spectrometry of Ferrocene Doubly Charged Ions in Gas Phase

1992 ◽  
Vol 8 (01) ◽  
pp. 117-122
Author(s):  
Fu Bing ◽  
◽  
Lin Chui ◽  
Huang Cheng-Yi ◽  
Liu Shu-Ying
Keyword(s):  
Kinetic Energy ◽  
Gas Phase ◽  
Doubly Charged Ions ◽  
Ion Kinetic Energy ◽  
Doubly Charged ◽  
Charged Ions

REACTIONS OF DOUBLY CHARGED IONS WITH VARIOUS NEUTRALS

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-21-C7-22
Author(s):  
K. Peska ◽  
E. Alge ◽  
H. Villinger ◽  
H. Störi ◽  
W. Lindinger
Keyword(s):  
Doubly Charged Ions ◽  
Doubly Charged ◽  
Charged Ions

Triatomic molecules

2018 ◽  
Author(s):  
John H. D. Eland ◽  
Raimund Feifel
Keyword(s):  
Degrees Of Freedom ◽  
Normal Modes ◽  
Electronic States ◽  
Triatomic Molecules ◽  
Doubly Charged Ions ◽  
Spectral Bands ◽  
Valence Electrons ◽  
Doubly Charged ◽  
Charged Ions ◽  
Double Ionisation

Double ionisation of the triatomic molecules presented in this chapter shows an added degree of complexity. Besides potentially having many more electrons, they have three vibrational degrees of freedom (three normal modes) instead of the single one in a diatomic molecule. For asymmetric and bent triatomic molecules multiple modes can be excited, so the spectral bands may be congested in all forms of electronic spectra, including double ionisation. Double photoionisation spectra of H2O, H2S, HCN, CO2, N2O, OCS, CS2, BrCN, ICN, HgCl2, NO2, and SO2 are presented with analysis to identify the electronic states of the doubly charged ions. The order of the molecules in this chapter is set first by the number of valence electrons, then by the molecular weight.

Doubly-charged ions in desorption mass spectrometry

1983 ◽  
Vol 55 (8) ◽  
pp. 1310-1313 ◽  
Author(s):  
David N. Heller ◽  
James. Yergey ◽  
Robert J. Cotter
Keyword(s):  
Mass Spectrometry ◽  
Desorption Mass Spectrometry ◽  
Doubly Charged Ions ◽  
Doubly Charged ◽  
Charged Ions

Serine–Ca2+ versus serine–Cu2+ complexes — A theoretical perspective

2010 ◽  
Vol 88 (8) ◽  
pp. 759-768 ◽  
Author(s):  
Al Mokhtar Lamsabhi ◽  
Otilia Mó ◽  
Manuel Yáñez
Keyword(s):  
Gas Phase ◽  
Electron Density ◽  
Potential Energy Surfaces ◽  
Metal Ion ◽  
Theoretical Perspective ◽  
Binding Energies ◽  
Interacting Systems ◽  
Intramolecular Hydrogen ◽  
Energy Surfaces ◽  
Doubly Charged

The association of Ca2+ and Cu2+ to serine was investigated by means of B3LYP DFT calculations. The [serine–M]2+ (M = Ca, Cu) potential energy surfaces include, as does the neutral serine, a large number of conformers, in which a drastic reorganization of the electron density of the serine moiety is observed. This leads to significant changes in the number and strength of the intramolecular hydrogen bonds existing in the neutral serine tautomers. In some cases, a proton is transferred from the carboxylic OH group to the amino group and accordingly, some of the more stable [serine–M]2+ complexes can be viewed as the result of the interaction of the zwiterionic form of serine with the doubly charged metal ion. Whereas the interaction between Ca2+ and serine is essentially electrostatic, that between Cu2+ and serine has a non-negligible covalent character, reflected in larger electron densities at the bond critical points between the metal and the base, in the negative values of the electron density between the two interacting systems, and in much larger Cu2+ than Ca2+ binding energies. More importantly, the interaction with Cu2+ is followed by a partial oxidation of the base, which is not observed when the metal ion is Ca2+. The main consequence is that in Cu2+ complexes a significant acidity enhancement of the serine moiety takes place, which strongly favors the deprotonation of the [serine–Cu]2+ complexes. This is not the case for Ca2+ complexes. Thus, [serine–Ca]2+ complexes, like those formed by urea, thiourea, selenourea, or glycine, should be detected in the gas phase. Conversely, the complexes with Cu2+ should deprotonate spontaneously and therefore only [(serine–H)–Cu]+ monocations should be experimentally accessible.

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