Standard enthalpies of formation of phenanthrene and naphthacene

Nagano, Yasutaka

doi:10.1006/jcht.2001.0892

Cited by 24 publications

(13 citation statements)

References 19 publications

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“…3, unless the difference between C p and C V is assumed to be negative (physically unreasonable). There is currently a debate in the literature concerning experimental measurements for this case [51,52] related to sample oxidation or degradation. As computations tend to under predict C V , in general, this finding is consistent with the contention that prediction is a powerful tool which can aid experimentalists determine the quality of calorimetric measurements [53].…”

Section: Naphthacenementioning

confidence: 98%

Heat capacity prediction for polynuclear aromatic solids using vibration spectra

Sallamie

Shaw

2005

Fluid Phase Equilibria

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Section: Naphthacenementioning

confidence: 98%

Heat capacity prediction for polynuclear aromatic solids using vibration spectra

Sallamie

Shaw

2005

Fluid Phase Equilibria

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“…Table collects our best theoretical enthalpies of formation, Δ H f ° [298.15 K], for the complete set of 161 hydrocarbons (corresponding Δ H f ° [0 K] values and ZPE-inclusive atomization energies, E A,0 , in Table S10) and compares them to available experimental data. ,− A second, more recent, experimental value is included if available. The left column reports ATOMIC(hc)/A results in most cases, reverting to ATOMIC(hc)/B 3 for only four molecules ( 124 , 158 , 160 , and 161 , indicated by label B 3 in column “note”), for which full CCSD/cc-pVQZ and CCSD(T)/cc-pVTZ calculations appeared too costly.…”

Section: Atomic(hc): Enthalpies Of Formation For a Large Set Of Hydr...mentioning

confidence: 99%

“…Component uncertainties have been adjusted accordingly. Label “III” indicates that the ATOMIC(hc) CCSD(T) component has been replaced by calculations at the ATOMIC(hc) reference level, in addition to the refinements made for label “II”. e Corrections to thermal enthalpy increments have been applied as described in the text. f Adding 1.2 kcal/mol (this work) to convert from 0 to 298.15 K. g Reference , cycloheptane; ref , heat of hydrogenation. h Reference , combustion; ref sublimation. i Reference , heat of hydrogenation; ref , phenylbutane. j Reference , sublimation; ref , combustion. …”

Section: Atomic(hc): Enthalpies Of Formation For a Large Set Of Hydr...mentioning

confidence: 99%

“…The gas phase enthalpy of formation of naphthacene (147) has initially been listed as 69.6 ± 2.2 kcal/mol; 140 more recent combustion calorimetry work suggests correction to 81.1 ± 2.3 kcal/mol 140,188 or 81.9 ± 1.4 kcal/mol. 180 Some doubts remain as the purity of the sample has not been confirmed 188 and literature values for the sublimation enthalpy show considerable scatter.…”

Section: Journal Of Chemical Theory and Computationmentioning

confidence: 99%

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Estimating Systematic Error and Uncertainty in Ab Initio Thermochemistry: II. ATOMIC(hc) Enthalpies of Formation for a Large Set of Hydrocarbons

Bakowies

2019

J. Chem. Theory Comput.

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ATOMIC is a thermochemistry protocol geared toward larger molecules with first-row atoms. It implements Pople's concept of bond separation reactions in an ab initio fashion and so enhances the accuracy of midlevel composite models for atomization energies. Recently we have introduced ATOMIC(hc), a model for applications to hydrocarbons, that estimates bias and uncertainty for each of the components contributing to the ATOMIC bottom-ofthe-well atomization energy (Bakowies, D. J. Chem. Theory Comput. 2019, 15, 5230−5251). Here we scrutinize the remaining components of the ATOMIC protocol, including midlevel composite models to approximate the complete-basis set (CBS) limit of CCSD(T) as well as zero-point energies (ZPEs) and thermal enthalpy increments that are evaluated from scaled harmonic MP2 frequencies. Potential errors relating to imperfections in MP2 geometries and ZPEs are estimated using auxiliary information obtained from geometry optimizations and frequency calculations at the density functional (B3LYP) level. Overall corrections to and uncertainties of enthalpies of formation are obtained from summation and error propagation, respectively. The error and uncertainty model is validated with accurate data from the Active Thermochemical Tables (ATcT) and compared to earlier statistical assessments for the G3/99 benchmark. The proposed model is a welcome alternative to statistical assessment, first because it does not depend on comparison with experiment, second because it recognizes the expected scaling of error with system size, and third because it provides a detailed account of the importance of various contributions to overall error and uncertainty. The evaluation of ZPEs from scaled harmonic frequencies expectedly emerges as the leading source of uncertainty if highly accurate composite models are used to treat the electronic problem, but uncertainties are usually balanced with those arising from computationally more attractive B level (B 1 ...B 6 ) models to estimate the CBS limit of CCSD(T). ATOMIC(hc) enthalpies of formation, complete with uncertainty estimates, are reported for 161 hydrocarbons ranging in size from methane (CH 4 ) to [8]circulene (C 32 H 16 ) and tetra-tert-butyltetrahedrane (C 20 H 36 ). Experimental data are available for 127 molecules but cannot be reconciled with theory in 37 cases. Theory helps to identify the more accurate among conflicting experimental values in 11 cases and emerges as a valuable complement to experiment also for larger molecules, provided that fair estimates of uncertainty are available.

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“…The naphthacene compound can be cited as an example. Indeed Cox and Pilcher 9 published a value of enthalpy of formation in the solid phase equal to 158.8 kJ mol −1 whereas Nagano 10 reported the value of 206.9 kJ mol −1 . Moreover, a great deal of compounds studied has their enthalpy of formation in the solid state which has been published only once.…”

Section: Uncertain Pointsmentioning

confidence: 99%

Prediction of Enthalpy of Formation in the Solid State (at 298.15K) using Second-Order Group Contributions. Part 1. Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds

Salmon

Dalmazzone

2006

Journal of Physical and Chemical Reference Data

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A predictive method, based on Benson's group additivity technique, is developed for calculating the enthalpy of formation in the solid phase, at 298.15 K, of carbon-hydrogen compounds and carbon-hydrogen-oxygen compounds. A complete database compiles 398 experimental enthalpies of formation. The whole group contribution values, ring strain corrections, and nonnearest neighbor interactions evaluated are listed. Finally a comparison with Cohen's method indicates that this new estimation method leads to higher precision and reliability.

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Standard enthalpies of formation of phenanthrene and naphthacene

Cited by 24 publications

References 19 publications

Heat capacity prediction for polynuclear aromatic solids using vibration spectra

Heat capacity prediction for polynuclear aromatic solids using vibration spectra

Estimating Systematic Error and Uncertainty in Ab Initio Thermochemistry: II. ATOMIC(hc) Enthalpies of Formation for a Large Set of Hydrocarbons

Prediction of Enthalpy of Formation in the Solid State (at 298.15K) using Second-Order Group Contributions. Part 1. Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds

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