THE FREE ENERGIES AND HEATS OF FORMATION OF TETRA-HYDRATE AND ANHYDROUS FORMS OF CADMIUM BROMIDE AND THEIR TRANSITION TEMPERATURES

1932 ◽  
Vol 54 (12) ◽  
pp. 4504-4515 ◽  
Author(s):  
Hugh M. Spencer ◽  
Robert F. Selden
Keyword(s):  
Heats Of Formation ◽  
Transition Temperatures ◽  
Free Energies ◽  
Cadmium Bromide

A Theoretical Study of Substituted Stepwise Fluorinated Cyclopropanone Keto-Enol System

2003 ◽  
Vol 58 (12) ◽  
pp. 749-755
Author(s):  
Abdullah El-Alali ◽  
Ali A. Marashdeh ◽  
Salim M. Khalil
Keyword(s):  
Theoretical Study ◽  
Dipole Moments ◽  
Heats Of Formation ◽  
Geometrical Parameters ◽  
Free Energies ◽  
Isodesmic Reactions ◽  
Orbital Energies ◽  
Substantial Concentration ◽  
Homo Lumo ◽  
Complete Optimization

MINDO-Forces calculations have been performed with complete optimization of the geometries on stepwise fluorinated cyclopropanones and their enols. Increase in the number of fluorine atoms causes destabilization of cyclopropanone. Perfluorinated enol was found to be present in substantial concentration, as was mentioned in previous work. This is supported by calculations of Gibbs free energies and isodesmic reactions. Geometrical parameters, heats of formation, electron densities, dipole moments and orbital energies (HOMO-LUMO) are reported.

MINDO-Forces Study on Substituted Nitromethane ⇋ aci-Nitromethane Tautomerism

2005 ◽  
Vol 60 (1-2) ◽  
pp. 47-53
Author(s):  
Bareehan M. Salim ◽  
Salim M. Khalil
Keyword(s):  
Theoretical Calculations ◽  
Geometry Optimization ◽  
Heats Of Formation ◽  
Geometrical Parameters ◽  
Free Energies ◽  
Electron Densities ◽  
Isodesmic Reactions ◽  
Complete Geometry Optimization

MINDO-Forces calculations with complete geometry optimization have been performed on nitromethane, aci-nitromethane and X-substituted nitromethane and aci-nitromethane (X = F, OH, NH2, CH3, CN, CF3, NO2, CHO). It is found that nitromethane is more stable than aci-nitromethane by 9.337 kcal/mol. This agrees with theoretical calculations. Thermodynamically, substituted aci-nitro tautomers are more stable than the corresponding nitromethane, except in case of the substituent F. Geometrical parameters, heats of formation, electron densities, Gibbs free energies and isodesmic reactions are reported.

Flexible polybenzoxazine thermosets with high glass transition temperatures and low surface free energies

2012 ◽  
Vol 3 (4) ◽  
pp. 935 ◽  
Author(s):  
Ching Hsuan Lin ◽  
Sheng Lung Chang ◽  
Ting Yi Shen ◽  
Yu Sin Shih ◽  
Hong Tze Lin ◽  
...  
Keyword(s):  
Glass Transition ◽  
Transition Temperatures ◽  
Free Energies ◽  
Glass Transition Temperatures

Energies of interaction and other properties of clathrate compounds

1954 ◽  
Vol 223 (1153) ◽  
pp. 238-250 ◽  
Keyword(s):  
Formic Acid ◽  
Hydrogen Chloride ◽  
Sulphur Dioxide ◽  
Hydrogen Bromide ◽  
Energy Difference ◽  
Heats Of Formation ◽  
Free Energies ◽  
Clathrate Compounds ◽  
Intermolecular Contacts

Heats of formation of clathrate compounds of β-quinol with argon, oxygen, nitrogen, hydrogen chloride, hydrogen bromide, formic acid and methanol have been determined calorimetrically. For the argon and oxygen compounds, the heats of formation were determined for samples of widely differing composition, and they vary linearly with the fraction of available spaces filled. Using the energy difference between α- and β-quinol obtained directly or by extrapolation of the measurements on the argon and oxygen compounds, the energies of interaction of the enclosed molecules with the β-quinol cage have been determined. Their values are interpreted in terms of the polarizabilities of the enclosed molecules and the number of intermolecular contacts occurring. The free energies of formation, and the colours of the sulphur dioxide and oxygen clathrate compounds are also discussed briefly.

Equilibrium constants and heats of formation of methyl esters and N,N-dimethyl amides of substituted benzoic acids

1992 ◽  
Vol 70 (6) ◽  
pp. 1671-1683 ◽  
Author(s):  
J. Peter Guthrie ◽  
David C. Pike ◽  
Yiu-Chung Lee
Keyword(s):  
Methyl Esters ◽  
Equilibrium Constants ◽  
Heats Of Formation ◽  
Free Energies ◽  
Ester Formation ◽  
Free Energy Of Transfer ◽  
Partition Constants ◽  
Substituted Benzoic Acids ◽  
Energy Of Transfer ◽  
Benzoyl Chlorides

Heats of methanolysis and dimethylaminolysis of substituted benzoyl chlorides (4-X-C6H4-COCl, X = H, CH3, OCH3, Cl, NO2) have been measured, as have the heats of hydrolysis of the esters, permitting the calculation of the heats of formation of the benzoyl chlorides (4-X-C6H4-COCl, X, DHf: CH3O, −80.29 ± 0.70; CH3, −48.10 ± 1.46; NO2, −47.70 ± 0.87), methyl benzoate esters (4-X-C6H4-COOCH3, X, DHf: CH3O, −124.50 ± 0.39; CH3, −93.99 ± 0.58; Cl, −92.09 ± 0.53; NO2, −92.55 ± 0.31), and N,N-dimethylbenzamides (4-X-C6H4-CON(CH3)2, X, DHf: CH3O, −75.87 ± 1.42; CH3, −46.62 ± 1.99; H, −40.96 ± 1.41; Cl, −49.33 ± 1.09; NO2, −48.05 ± 1.53). Free energies of transfer from methanol to water and from gas to water were determined for the esters and amides. Free energies of formation in aqueous solution were calculated for the acids, esters and amides, making use of thermodynamic estimation procedures where necessary. Equilibrium constants were measured for ester formation in water (X, K (M−1): CH3O, 0.14; CH3, 0.14; H, 0.12; Cl, 0.15; NO2, 0.13) and N,N-dimethylaminolysis in methanol (X, K (M−1): CH3O, 8.16; CH3, 17.5; H, 26.5; Cl, 22.6; NO2, 41.0). Partition constants for esters and amides were measured for methanol/dodecane and dodecane/water, permitting calculation of the free energy of transfer from methanol to water (4-X-C6H4-COOCH3, X, DGmw: CH3O, 3.12; CH3, 3.17; H, 3.01; Cl, 3.43; NO2, 2.89; 4-X-C6H4-CON(CH3)2, X, DGmw: CH3O, 0.96; CH3, 1.48; H, 0.92; Cl, 1.77; NO2, 0.99). These data permit calculation of the equilibrium constants for dimethylaminolysis of substituted methyl benzoates in water, and for amide formation in water (4-X-C6H4-CON(CH3)2, X, K(M−1, reactants and products as neutral molecules): CH3O, 767; CH3, 752; H, 2050; Cl, 1020; NO2, 2350). In the course of our calorimetric measurements we derived an improved value for the heat of solution of HCl in methanol.

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