Thermodynamic Insights on the Structure‐Property Relationships in Substituted Benzenes: Are the Pairwise Interactions in Tri‐Substituted Methyl‐Nitro‐Benzoic Acids Still Valid?
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DOI: 10.1002/cplu.202400703
Abstract: Abstract A comprehensive experimental thermochemical study of nine methyl‐substituted nitrobenzoic acids was carried out, leading to the final standard molar enthalpies of formation in the gas phase. The combustion energies were measured using high‐precision combustion… read more here.
Keywords: benzoic acids; molar enthalpies; pairwise interactions; standard molar ... See more keywords
Thermochemistry of drugs: experimental and theoretical study of analgesics
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DOI: 10.1007/s11224-018-1188-z
Abstract: Acetanilides are broadly used in the pharmaceutical industry. Thermochemical data on vapor pressures, solid-gas, liquid-gas, and solid-liquid phase transitions, as well as on enthalpies of formation of substituted acetanilides have been collected and evaluated with… read more here.
Keywords: thermochemistry drugs; theoretical study; substituted acetanilides; drugs experimental ... See more keywords
Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods
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DOI: 10.1007/s11224-019-01352-7
Abstract: The enthalpies of formation and isomerization energies of P4Sn molecular cages are not experimentally (or theoretically) well known. We obtain accurate enthalpies of formation and isomerization energies for P4Sn cages (n = 3, 4, 5,… read more here.
Keywords: high level; initio methods; level; p4s6 ... See more keywords
Gas-phase standard enthalpies of formation of urea-derived compounds: A quantum-chemical study
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DOI: 10.1016/j.cplett.2017.05.006
Abstract: Abstract Gas-phase standard enthalpies of formation of selected ureas and s-triazines were calculated at the CCSD(F12∗)(T)/cc-pVTZ-F12//ωB97X-D/cc-pVTZ level of theory by employing isodesmic reactions. The following values were obtained (T = 298.15 K, units: kJ mol−1, estimated confidence interval 95%):… read more here.
Keywords: standard enthalpies; gas phase; phase standard; enthalpies formation ... See more keywords
Enthalpies of formation and phase stability relations of USi, U3Si5 and U3Si2
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DOI: 10.1016/j.jnucmat.2019.05.052
Abstract: Abstract U–Si intermetallic compounds have drawn great attention due to their potential application as nuclear fuels. However, the thermodynamic properties and phase equilibria of this binary system from ambient to high temperature conditions are not… read more here.
Keywords: enthalpies formation; u3si5 u3si2; usi u3si5; stability ... See more keywords
"In Vitro" and "In Vivo" Diagnostic Check for the Thermochemistry of Metal-Organic Compounds.
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DOI: 10.1021/acs.inorgchem.2c00959
Abstract: Volatile metal β-diketonates are of interest from both practical and theoretical perspectives (manufacturing of film materials, catalysis, and the nature of metal-ligand bonding). Knowledge of their reliable thermochemical properties is essential for effective applications. However,… read more here.
Keywords: check thermochemistry; vitro vivo; enthalpies formation; vivo diagnostic ... See more keywords
Accurate Enthalpies of Formation for Bioactive Compounds from High-Level Ab Initio Calculations with Detailed Conformational Treatment: A Case of Cannabinoids.
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DOI: 10.1021/acs.jctc.4c01177
Abstract: Our recently developed approach based on the local coupled-cluster with single, double, and perturbative triple excitation [LCCSD(T)] model gives very efficient means to compute the ideal-gas enthalpies of formation. The expanded uncertainty (95% confidence) of… read more here.
Keywords: bioactive compounds; compounds high; level; accurate enthalpies ... See more keywords
Enthalpies of formation of some N -oxide bitetrazole salts
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DOI: 10.1039/d5nj03580e
Abstract: Analysis of the introduction of N -oxide motifs in bitetrazole salts for estimation of enthalpies of formation was performed. read more here.
Keywords: formation oxide; oxide bitetrazole; bitetrazole salts; enthalpies formation ... See more keywords
Enthalpies of formation in the scandia-zirconia system
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DOI: 10.1111/jace.14945
Abstract: The scandia-zirconia (ScZ) solid solutions have been attracting attention from the communities interested in solid oxide fuel cells because they possess the highest ionic conductivity among zirconia-based materials. However, this system shows a relatively large… read more here.
Keywords: zirconia system; system; scandia zirconia; formation scandia ... See more keywords
Standard Enthalpies of Formation of L-Ornithine and Products of Its Dissociation in Aqueous Solutions
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DOI: 10.1134/s0036023618080156
Abstract: The enthalpies of solution of crystalline L-ornithine in water and potassium hydroxide solutions are determined at 298.15 K by direct calorimetry. The standard enthalpies of formation of L-ornithine and products of its dissociation in aqueous… read more here.
Keywords: dissociation aqueous; products dissociation; ornithine products; formation ornithine ... See more keywords
Enthalpies of formation of the solid solutions of ZrxY0.5−x/2Ta0.5−x/2O2 (0 ≤ x ≤ 0.2 and 0.65 ≤ x ≤ 1)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Research"
DOI: 10.1557/jmr.2019.213
Abstract: read more here.
Keywords: enthalpies formation; zrxy0 2ta0; 2ta0 2o2; solid solutions ... See more keywords