Gas-Phase Stability of Derivatives of thecloso-Hexaborate Dianion B6H62-

2002 ◽  
Vol 124 (17) ◽  
pp. 4910-4917 ◽  
Author(s):  
N. Zint ◽  
A. Dreuw ◽  
L. S. Cederbaum
Keyword(s):  
Gas Phase ◽  
Phase Stability ◽  
Derivatives Of

ChemInform Abstract: Gas-Phase Stability of Derivatives of the closo-Hexaborate Dianion B6H2-6.

ChemInform ◽  
2010 ◽  
Vol 33 (29) ◽  
pp. no-no
Author(s):  
N. Zint ◽  
A. Dreuw ◽  
L. S. Cederbaum
Keyword(s):  
Gas Phase ◽  
Phase Stability ◽  
Derivatives Of

scholarly journals Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers: Implications for Condensation Thermodynamics

2019 ◽  
Vol 123 (44) ◽  
pp. 9594-9599 ◽  
Author(s):  
Jonas Elm ◽  
Noora Hyttinen ◽  
Jack J. Lin ◽  
Theo Kurtén ◽  
Nønne L. Prisle
Keyword(s):  
Dicarboxylic Acid ◽  
Gas Phase ◽  
Phase Stability

Preparation and Pyrolysis of Stereoisomeric Bromobicyclo[n.1.0]alkanes ( n = 6, 8 , 10)

1987 ◽  
Vol 42 (4) ◽  
pp. 489-494 ◽  
Author(s):  
Eckehard V. Dehmlow ◽  
Roland Kramer
Keyword(s):  
Thermal Stability ◽  
Gas Phase ◽  
Condensed Phase ◽  
Secondary Products ◽  
Gas Phase Reactions ◽  
Stereoselective Reduction ◽  
Derivatives Of ◽  
Thermal Stability Of

Abstract The title compounds la-3c were prepared by stereoselective reduction of the respective dibromides. Pyrolysis gave allylic bromides (8, 9, 11) as primary and dienes (10, 12) as secondary products. Product ratios were independent of the stereochemistry of the starting materials. No differences of the rearrangement rates of the stereoisomers were observed in gas phase reactions of the derivatives of bicyclo[6.1.0]- and bicyclo[8.1.0]alkanes. With the larger bicyclo[10.1.0] derivatives, however, distinct differences in the thermal stability of cis-trans-isomers4c/5c or 2c/3c were found in condensed phase.

scholarly journals Gas Phase Stability of Protein Ions in a Cyclic Ion Mobility Spectrometry Traveling Wave Device

2019 ◽  
Vol 91 (12) ◽  
pp. 7554-7561 ◽  
Author(s):  
Charles Eldrid ◽  
Jakub Ujma ◽  
Symeon Kalfas ◽  
Nick Tomczyk ◽  
Kevin Giles ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ion Mobility Spectrometry ◽  
Phase Stability ◽  
Ion Mobility ◽  
Traveling Wave ◽  
Protein Ions ◽  
Wave Device

A Comparative Study of the BJH- and MCYL-Type Potentials Applied to the Gaseous Water Dimer

1991 ◽  
Vol 46 (5) ◽  
pp. 426-432
Author(s):  
Zdenek Slanina
Keyword(s):  
Gas Phase ◽  
Minimum Energy ◽  
Water Dimer ◽  
Energy Structure ◽  
Water Molecules ◽  
Constant Matrix ◽  
Force Constant Matrix ◽  
Molecular Force ◽  
Phase Water ◽  
Derivatives Of

AbstractVarious refined potentials describing the intra- and inter-molecular force fields of water molecules arc used to calculate the properties of the gas-phase water dimer. The intra-molecular parts have been taken from spectroscopic or quantum-chemical sources. The minimum energy structure was found iteratively using the first derivatives of the potential; the force-constant matrix was constructed by numerical difierentation. A quite close agreement between the Bopp-Jancso-Heinzinger and the Matsuoka-Clementi-Yoshimine-Lie potentials is found. The treatment is applied to seven observed water-dimer isotopomeric isomerizations

scholarly journals Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

2015 ◽  
Vol 93 (7) ◽  
pp. 708-714 ◽  
Author(s):  
Margarida S. Miranda ◽  
Darío J.R. Duarte ◽  
Joaquim C.G. Esteves da Silva ◽  
Joel F. Liebman
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Proton Affinities ◽  
Functional Theory ◽  
Heterocyclic Derivatives ◽  
Gas Phase Basicities ◽  
Derivatives Of

A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.

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