Bimolecular reactions of doubly charged metal ions in the gas phase. Formation of NbCH22+

1987 ◽  
Vol 109 (4) ◽  
pp. 1247-1248 ◽  
Author(s):  
Steven W. Buckner ◽  
Ben S. Freiser
Keyword(s):  
Metal Ions ◽  
Gas Phase ◽  
Phase Formation ◽  
Bimolecular Reactions ◽  
Doubly Charged ◽  
Charged Metal Ions

Ion-molecule clusters involving doubly charged metal ions (M2+)

1990 ◽  
Vol 102 ◽  
pp. 251-267 ◽  
Author(s):  
Arthur T. Blades ◽  
Palitha Jayaweera ◽  
Michael G. Ikonomou ◽  
Paul Kebarle
Keyword(s):  
Metal Ions ◽  
Doubly Charged ◽  
Charged Metal Ions

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Heavy Metals ◽  
Gas Phase ◽  
Phase Formation ◽  
Inorganic Compounds ◽  
Formation Enthalpy ◽  
Computational Time ◽  
Gas Formation ◽  
Formation Enthalpies ◽  
Knudsen Effusion Mass Spectrometry ◽  
Semi Empirical

<p>In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB<sub>2</sub>O<sub>4</sub><sup> </sup>and Sn<sub>2</sub>B<sub>2</sub>O<sub>5</sub>. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry [3]. It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.</p>

The effect of partial exchange of sulphonated macroporous styrene-divinylbenzene copolymers for different ions on their catalytic activity

1981 ◽  
Vol 46 (10) ◽  
pp. 2354-2363 ◽  
Author(s):  
Svatomír Kmošták ◽  
Karel Setínek
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Metal Ions ◽  
Gas Phase ◽  
Transition Metal Ions ◽  
Exchange Capacity ◽  
Total Exchange Capacity ◽  
Styrene Divinylbenzene ◽  
Na Ions ◽  
Type Of Transition

The catalytic activity of sulphonated macroporous styrene-divinylbenzene copolymers, the exchange capacity of which was neutralized from 30, 50 and 80% by Fe(III) ions and from 30% by Na ions and that of Wofatit Y-37 ion exchanger neutralized from 10% of its total exchange capacity by several transition metal ions and by sodium has been studied in isomerisation of cyclohexene and dehydration of 1-propanol in the gas phase at 130 °C. It was demonstrated that in both reactions transition metal ions exhibit additional effect to the expected neutralization of the polymer acid groups. In the case of cyclohexene isomerization, this effect depends on the degree of crosslinking of polymer mass of the catalyst. Such dependence has not been, however, observed in dehydration of 1-propanol. The type of transition metal ions did not exhibit any significant effect on the catalytic activity of the polymer catalysts studied.

Dissociation Behavior of Doubly-Charged Tryptic Peptides:  Correlation of Gas-Phase Cleavage Abundance with Ramachandran Plots

2004 ◽  
Vol 126 (10) ◽  
pp. 3034-3035 ◽  
Author(s):  
Yingying Huang ◽  
Joseph M. Triscari ◽  
Ljiljana Pasa-Tolic ◽  
Gordon A. Anderson ◽  
Mary S. Lipton ◽  
...  
Keyword(s):  
Gas Phase ◽  
Tryptic Peptides ◽  
Ramachandran Plots ◽  
Doubly Charged

Gas-Phase Formation of the Gomberg-Bachmann Magnesium Ketyl

2008 ◽  
Vol 47 (47) ◽  
pp. 9118-9121 ◽  
Author(s):  
Charlene C. L. Thum ◽  
George N. Khairallah ◽  
Richard A. J. O'Hair
Keyword(s):  
Gas Phase ◽  
Phase Formation

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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