Heat of formation and adiabatic electron affinity of amidogen

1979 ◽  
Vol 83 (2) ◽  
pp. 232-237 ◽  
Author(s):  
Douglas J. DeFrees ◽  
Warren J. Hehre ◽  
Robert T. McIver ◽  
Darl H. McDaniel
Keyword(s):  
Electron Affinity ◽  
Heat Of Formation ◽  
Adiabatic Electron Affinity

ChemInform Abstract: HEAT OF FORMATION AND ADIABATIC ELECTRON AFFINITY OF AMIDOGEN

1979 ◽  
Vol 10 (17) ◽  
Author(s):  
D. J. DEFREES ◽  
W. J. HEHRE ◽  
R. T. JUN. MCIVER ◽  
D. H. MCDANIEL
Keyword(s):  
Electron Affinity ◽  
Heat Of Formation ◽  
Adiabatic Electron Affinity

Experimental and theoretical studies of proton removal from propene

1978 ◽  
Vol 56 (1) ◽  
pp. 131-140 ◽  
Author(s):  
Gervase I. Mackay ◽  
Min H. Lien ◽  
Alan C. Hopkinson ◽  
Diethard K. Bohme
Keyword(s):  
Proton Affinity ◽  
Electron Affinity ◽  
Rate Constants ◽  
Equilibrium Constants ◽  
Standard Free Energy ◽  
Proton Transfer Reaction ◽  
Heat Of Formation ◽  
Molecular Orbital Calculations ◽  
Standard Free Energy Change ◽  
Methyl Proton

The kinetics and energetics of proton removal from propene, which contains several sites of different acidities, were investigated both theoretically and experimentally. Rate and equilibrium constants were measured for the proton-transfer reaction [Formula: see text]at 296 ± 2 K using the flowing afterglow technique. The rate constants were determined to be kforward = (1.1 ± 0.3) × 10−9 cm3 molecule−1 s−1 and kreverse = (5.4 ± 1.9) × 10−10 cm3 molecule−1 s−1. The ratio of rate constants, kf/kr = 2.1 ± 0.7, was found to be in agreement with the equilibrium constant, K = 2.2 ± 0.8, determined from equilibrium concentrations. Abinitio molecular orbital calculations predicted the removal of a methyl proton from propene to yield the allyl anion to be energetically favoured. This prediction was supported by measurements of deuteron removal from CD3CHCH2. The measured value of K corresponds to a standard free energy change, ΔG0298, of −0.44 ± 0.14 kcal mol−1 which provided values for the standard enthalpy change ΔH0298 = +0.5 ± 0.4 kcal mol−1, the proton affinity, PA298(C3H5−) = 391 ± 1 kcal mol−1, the heat of formation, ΔH0f,298(C3H5−) = 29.0 ± 0.8 kcal mol−1, and the electron affinity EA(CH2CHCH2) = 12.4 ± 1.9 kcal mol−1. The experimentally established value for the proton affinity of the allyl anion was in reasonable accord with the value of 422.3 kcal mol−1 determined by calculation. The electron affinity of the allyl radical derived in this study is supported by previous calculations and several limiting values obtained experimentally.

Thermochemistry and reactivity of the azides - II. Lattice energies of ionic azides, electron affinity and heat of formation of the azide radical and related properties

1956 ◽  
Vol 235 (1203) ◽  
pp. 481-495 ◽  
Keyword(s):  
Alkali Metal ◽  
Enthalpy Of Formation ◽  
Electron Affinity ◽  
Lattice Energy ◽  
Heat Of Formation ◽  
Standard Enthalpy Of Formation ◽  
Kcal Mole ◽  
Azide Ion ◽  
Metal Group ◽  
Lattice Energies

The thermochemical data of part I, the heats of formation and solution of the alkali-metal (group 1 a ) azides, are used in conjunction with other data to derive values for the lattice energies of alkali-metal azides, the heat of formation of the azide radical, for the electron affinity and hydration heat of the azide ion. Calculations by previous workers of these magnitudes, which are not of course susceptible to direct measurement, have generally been erroneous. The lattice energies of the alkali azides (kcal mole -1 ) are: LiN 3 , 194; NaN 3 , 175; KN 3 , 157; RbN 3 , 152; CsN 3 , 146. For potassium, rubidium and caesium azides a term-by-term theoretical calculation of the lattice energy which allows for the non-spherical character of the azide ion supports these figures, which are based on experimental data of part I. The standard enthalpy of formation of the azide radical ∆ H 0 f (N 3G ) is estimated to be 116 kcal mole -1 . The electron affinity of the azide radical E (N 3G ) is 81 kcal mole -1 . These figures permit the evaluation of other lattice energies and the following values (kcal mole -1 ) have been obtained: NH 4 N 3 , 175; CuN 3 , 227; AgN 3 , 205; TlN 3 , 163·5; CaN 6 , 517; SrN 6 , 494; BaN 6 , 469 and PbN 6 , 516. From the enthalpy of formation of the azide radical the bond dissociation energies D ( X — N 3 ) in some covalent azides may be derived. D (H — N 3 ) is 96 kcal mole -1 and D (C— N 3 ) in aliphatic azides is about 83 kcal mole -1 .

Theoretical Study on Adiabatic Electron Affinity of Fatty Acids

2021 ◽  
Author(s):  
Yaxin Yang ◽  
Wenrui Zheng ◽  
Hongyun Xie ◽  
Lufei Ren ◽  
Xiaofei Xu ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Secondary Metabolites ◽  
Electron Affinity ◽  
Theoretical Study ◽  
Vital Role ◽  
Energy Sources ◽  
Signal Molecules ◽  
Human Metabolism ◽  
Adiabatic Electron Affinity

As nutrients, secondary metabolites, essential signal molecules and energy sources, fatty acids play a vital role in biomedicine, pharmacokinetics and human metabolism. The reduction of fatty acids is one of...

Accurateab initiostudy of the energetics of phosphorus nitride: Heat of formation, ionization potential, and electron affinity

2003 ◽  
Vol 118 (18) ◽  
pp. 8290-8295 ◽  
Author(s):  
Andre E. Kemeny ◽  
Joseph S. Francisco ◽  
David A. Dixon ◽  
David Feller
Keyword(s):  
Ionization Potential ◽  
Electron Affinity ◽  
Heat Of Formation

Inversion-vibration energies of CH3− and adiabatic electron affinity of CH3

1991 ◽  
Vol 147 (2) ◽  
pp. 526-540 ◽  
Author(s):  
W.P. Kraemer ◽  
V. Špirko ◽  
P.-A. Malmqvist ◽  
B.O. Roos
Keyword(s):  
Electron Affinity ◽  
Adiabatic Electron Affinity
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