Enthalpy of formation of 2-methyltetrahydrofuran: Experimental and computational study

2021 ◽  
pp. 106651
Author(s):  
S.V. Tarazanov ◽  
V.A. Lukyanova ◽  
D.Yu. Ilin ◽  
O.V. Dorofeeva ◽  
A.I. Druzhinina ◽  
...  
Keyword(s):  
Enthalpy Of Formation ◽  
Computational Study

Computational study on the reaction of CH3SCH2CH3 with OH radical: mechanism and enthalpy of formation

2011 ◽  
Vol 129 (6) ◽  
pp. 771-780 ◽  
Author(s):  
Jia Cao ◽  
Wenliang Wang ◽  
Yue Zhang ◽  
Weina Wang ◽  
Tianlei Zhang ◽  
...  
Keyword(s):  
Enthalpy Of Formation ◽  
Computational Study ◽  
Radical Mechanism ◽  
Oh Radical

Calorimetric and computational study of enthalpy of formation of 3,6-dibutanoic-1,2,4,5-tetroxane

2005 ◽  
Vol 13 (20) ◽  
pp. 5826-5829 ◽  
Author(s):  
J.M. Romero ◽  
D.A. Ayala ◽  
N.L. Jorge ◽  
M.E. Gómez-Vara ◽  
E.A. Castro ◽  
...  
Keyword(s):  
Enthalpy Of Formation ◽  
Computational Study

A computational study of the structure, aromaticity and enthalpy of formation of UVA filter 4-tert-butyl-4′-methoxydibenzoylmethane

2014 ◽  
Vol 1038 ◽  
pp. 6-16 ◽  
Author(s):  
Paulo J.O. Ferreira ◽  
Luís Pinto da Silva ◽  
Darío J.R. Duarte ◽  
Margarida S. Miranda ◽  
Joaquim C.G. Esteves da Silva
Keyword(s):  
Enthalpy Of Formation ◽  
Computational Study ◽  
Tert Butyl

Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study

2010 ◽  
Vol 42 (9) ◽  
pp. 1094-1100 ◽  
Author(s):  
Margarida S. Miranda ◽  
Victor M.F. Morais ◽  
M. Agostinha R. Matos ◽  
Joel F. Liebman
Keyword(s):  
Enthalpy Of Formation ◽  
Computational Study ◽  
Molar Enthalpy ◽  
Standard Molar Enthalpy

scholarly journals Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone

2007 ◽  
Vol 8 (7) ◽  
pp. 688-694 ◽  
Author(s):  
Jorge Romero ◽  
Soledad Bustillo ◽  
Hugo Maisuls ◽  
Nelly Jorge ◽  
Manuel Vara ◽  
...  
Keyword(s):  
Enthalpy Of Formation ◽  
Computational Study

scholarly journals Structural and Energetic Insights on Two Dye Compounds: 1-Acetyl-2-Naphthol and 2-Acetyl-1-Naphthol

Molecules ◽  
2020 ◽  
Vol 25 (17) ◽  
pp. 3827
Author(s):  
Vera L. S. Freitas ◽  
Maria D. M. C. Ribeiro da Silva
Keyword(s):  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Computational Study ◽  
Structural Rearrangement ◽  
Enthalpies Of Formation ◽  
Naphthalene Ring ◽  
Gaseous State ◽  
Knudsen Effusion ◽  
Intramolecular Hydrogen ◽  
Good Agreement

The energy involved in the structural switching of acyl and hydroxyl substituents in the title compounds was evaluated combining experimental and computational studies. Combustion calorimetry and Knudsen effusion techniques were used to determine the enthalpies of formation, in the crystalline state, and of sublimation, respectively. The gas-phase enthalpy of formation of both isomers was derived combining these two experimental data. Concerning the computational study, the G3(MP2)//B3LYP composite method was used to optimize and determine the energy of the isomers in the gaseous state. From a set of hypothetical reactions it has been possible to estimate the gas-phase enthalpy of formation of the title compounds. The good agreement between the experimental and computational gas-phase enthalpies of formation of the 1-acetyl-2-naphthol and 2-acetyl-1-naphthol isomers, provided the confidence for extending the computational study to the 2-acetyl-3-naphthol isomer. The structural rearrangement of the substituents in position 1 and 2 in the naphthalene ring and the energy of the intramolecular hydrogen bond are the factors responsible for the energetic differences exhibited by the isomers. The gas phase tautomeric keto ↔ enol equilibria of the o-acetylnaphthol isomers were analyzed using the Boltzmann’s distribution.

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
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