A Gas-Phase Study of the Kinetics of Formation of Fe(CO)3DMB, Fe(CO)3(DMB)2, and Fe(CO)4DMB:  The Bond Dissociation Enthalpy for Fe(CO)3(DMB)2(DMB = 3,3-dimethyl-1-butene)

2001 ◽  
Vol 105 (22) ◽  
pp. 5410-5419 ◽  
Author(s):  
Jiaqiang Wang ◽  
Eric Weitz
Keyword(s):  
Gas Phase ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy ◽  
Phase Study ◽  
Kinetics Of Formation ◽  
Kinetics Of

Predicting the substituent and solvent effects on the radical scavenger activity of ethoxyquin derivatives: a DFT/B3LYP study

2013 ◽  
Vol 91 (6) ◽  
pp. 457-464
Author(s):  
Mohammad Najafi ◽  
Meysam Najafi ◽  
Malihe Najafi
Keyword(s):  
Ionization Potential ◽  
Gas Phase ◽  
Proton Affinity ◽  
Hydrogen Atom Transfer ◽  
Radical Scavenger ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy ◽  
Radical Scavenger Activity ◽  
Scavenger Activity

The radical scavenger activity of X1- and X2-substituted ethoxyquin derivatives has been investigated in the gas phase and water. The reaction enthalpies of radical scavenger activity of the studied derivatives have been calculated and compared with corresponding values of ethoxyquin. Results show that electron-withdrawing group substituents increase the bond dissociation enthalpy and ionization potential, while electron-donating group substituents cause a rise in the proton affinity. The ethoxyquin derivatives with the lowest bond dissociation enthalpy, ionization potential, and proton affinity values were identified as the compounds with high radical scavenger activity. Results show that the substituents in the X1 position have high potential for synthesis of novel ethoxyquin derivatives. Results show that ethoxyquin derivatives can process their protective role via hydrogen atom transfer and sequential proton loss electron transfer mechanisms in the gas phase and solvent, respectively. The calculated reaction enthalpies of the substituted ethoxyquins have linear dependences with Hammett constants and energy of the highest occupied molecular orbital that can be utilized in the selection of suitable substituents for the synthesis of novel radical scavengers based on ethoxyquin.

Sublimation study of triphenyl boron and the bond-dissociation enthalpy of BC6H5

1984 ◽  
Vol 16 (8) ◽  
pp. 703-709 ◽  
Author(s):  
Steven W. Govorchin ◽  
Adli S. Kana'an ◽  
Joseph M. Kanamueller
Keyword(s):  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy

Enthalpy of Formation of Anisole: Implications for the Controversy on the O–H Bond Dissociation Enthalpy in Phenol

2014 ◽  
Vol 118 (46) ◽  
pp. 11026-11032 ◽  
Author(s):  
Ricardo G. Simões ◽  
Filipe Agapito ◽  
Hermínio P. Diogo ◽  
Manuel E. Minas da Piedade
Keyword(s):  
Enthalpy Of Formation ◽  
Bond Dissociation Enthalpy ◽  
Bond Dissociation ◽  
Dissociation Enthalpy

Thermochemistry of Elementary Actinide Sulfide Molecules: A Gas-Phase Study of Curium Sulfide

2010 ◽  
Vol 1264 ◽  
Author(s):  
Cláudia C. L. Pereira ◽  
Joaquim Marçalo ◽  
John K. Gibson
Keyword(s):  
Gas Phase ◽  
Bond Dissociation Energies ◽  
Gas Phase Reactions ◽  
General Applicability ◽  
Molecular Systems ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Phase Study ◽  
Fundamental Understanding ◽  
Actinide Ions

AbstractExperiments to explore the reactivity and thermochemistry of elementary transuranium sulfide molecules have been initiated to expand the basis for a fundamental understanding of actinide bonding, and to enable the development of advanced theoretical methodologies which will be of general applicability to more complex molecular systems. Bimolecular gas-phase reactions between transuranium actinide ions and neutral reagents are employed to obtain thermochemical information. The initial actinide sulfide studies have focused on obtaining the 298 K bond dissociation energy for the CmS+ ion, D[Cm+-S] = 475±37 kJ mol-1; from this result and an estimate of IE[CmS] ≈ IE[CmO] + 0.5 eV, we obtain D[Cm-S] = 563±64 kJ mol-1. The bond dissociation energies, D[Cm+-S] and D[Cm-S] are approximately 200 kJ mol-1 and 150 kJ mol-1 lower than for the corresponding oxides, CmO+ and CmO. The nature of the bonding in the CmS+ ion appears to be generally similar to that in other oxophilic metal sulfides. Comparisons with previous bond dissociation energies reported for ThS and US may suggest a difference in the An-S bonds for these early actinide sulfides as compared with CmS.

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