New concept of organic homo-rank compounds and its application in estimating enthalpy of formation of mono-substituted alkanes

2015 ◽  
Vol 28 (4) ◽  
pp. 266-280 ◽  
Author(s):  
Chao-Tun Cao ◽  
Hua Yuan ◽  
Chenzhong Cao
Keyword(s):  
Enthalpy Of Formation ◽  
Substituted Alkanes

Enthalpy of formation of liquid alloys Bi + Cd + Ga + Zn, Bi + Cd + Ga + In + Zn, Ga + In + Pb + Zn and Cd + Ga + In + Pb + Zn

1998 ◽  
Vol 95 (10) ◽  
pp. 2267-2279 ◽  
Author(s):  
R. Ouédraogo ◽  
T. S. Kabré ◽  
M. Gambino ◽  
J. P. Bros
Keyword(s):  
Enthalpy Of Formation ◽  
Liquid Alloys

Thermochemistry of Organic and Heteroorganic Species. Part IX. Photoionization Studies of Isomerization and Fragmentation of Polysubstituted Cyclopropenes: Phenyl-Substituted Cyclopropenes

2000 ◽  
Vol 6 (1) ◽  
pp. 53-64 ◽  
Author(s):  
V.V. Takhistov ◽  
I.N. Domnin ◽  
D.A. Ponomarev
Keyword(s):  
Mass Spectrometry ◽  
Enthalpy Of Formation ◽  
Good Alternative ◽  
Enthalpies Of Formation ◽  
Isodesmic Reactions ◽  
Ion Structure ◽  
Photoionization Mass Spectrometry ◽  
General Methodology ◽  
Fragment Ions ◽  
The Enthalpy Of Formation

Ionization and appearance energies of some fragment ions from 1,2,3-trimethy1-3-phenyl-, 3-methyl-1,2,3-triphenyl-, 1,2-diphenyl-3-methoxycarbonyl-, 1,2,3-triphenyl-3-methoxycarbonyl- and 1,3,3-triphenyl-2-methoxycarbonyl-cyclopropenes were measured by photoionization mass spectrometry. It was shown that in none of these compounds did the fragment ions possess the expected stable substituted cyclopropenium ion structure. Accordingly, possible schemes of molecular ion isomerization are given. The enthalpies of formation of nearly 50 substituted cyclopropenium ions, and ions of related structure, were estimated using series of isodesmic reactions. This publication, together with the previous works of the authors in this Journal, demonstrates the general methodology for estimation of the enthalpy of formation for even-electron ions. It is suggested that the present methodology can provide a good alternative to other estimation or computation procedures applied to the thermochemistry of ions.

Enthalpy of formation of tetrabromomethane by rotating-bomb calorimetry

1984 ◽  
Vol 16 (7) ◽  
pp. 661-668 ◽  
Author(s):  
James Bickerton ◽  
Manuel E Minas da Piedade ◽  
Geoffrey Pilcher
Keyword(s):  
Enthalpy Of Formation ◽  
Bomb Calorimetry ◽  
Rotating Bomb Calorimetry

First-principles Studies of Phase Stability and the Neutral Atomic Vacancies in LiNbO3, NaNbO3 and KNbO3

2005 ◽  
Vol 902 ◽  
Author(s):  
Akio Shigemi ◽  
Takahiro Wada
Keyword(s):  
Enthalpy Of Formation ◽  
Density Functional ◽  
Formation Energy ◽  
Type Structure ◽  
Enthalpies Of Formation ◽  
Functional Formalism ◽  
Reducing Atmosphere ◽  
Perovskite Type Oxide ◽  
Formation Energies ◽  
Perovskite Type

AbstractWe overall evaluated the enthalpies of formation and the formation energies of neutral vacancies in ANbO3 (A = Li, Na, K) using a plane-wave pseudopotential method within a density functional formalism. The LiNbO3 phase with the LiNbO3-type structure was confirmed to have lower enthalpy of formation than that with perovskite- or ilmenite-type structure. The NaNbO3 (R3c) and KNbO3 (Bmm2 and R3m) phases with the lowest symmetry were found to have the lowest enthalpy of formation. The formation energy of a A vacancy was found to be the lowest under an oxidizing atmosphere and that of an O vacancy was found to be the lowest under a reducing atmosphere. The formation energy of a Nb vacancy was the highest under both oxygen-rich and -poor conditions. These results are in agreement with the empirical rule that B site defects in perovskite-type oxide do not exist.

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