Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen, and sulphur 1. Vapour pressures and enthalpies of sublimation

Wit, H. G. M. de; Miltenburg, J.C. van; Kruif, C. G. de

doi:10.1016/0021-9614(83)90079-4

Cited by 106 publications

(59 citation statements)

References 24 publications

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“…This series of compounds includes seven hydroxyquinolines, (7,8) six halohydroxyquinolines, (9) 11 polycyclic hydrocarbons, (13) 14 aminoacids and peptides, (14) benzophenone, (15) four substituted quinones, (16) and 28 organic compounds containing nitrogen, oxygen, and sulphur. (17) The obtained correlation:…”

Section: Resultsmentioning

confidence: 99%

Vapour pressures and the enthalpies and entropies of sublimation of five dicarboxylic acids

Silva

Monte

Ribeiro

1999

The Journal of Chemical Thermodynamics

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Section: Resultsmentioning

confidence: 99%

Vapour pressures and the enthalpies and entropies of sublimation of five dicarboxylic acids

Silva

Monte

Ribeiro

1999

The Journal of Chemical Thermodynamics

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“…Gas Crystal TU 408 (11) 109 ± 2 (11) 8.9 11.9 112.0 ± 2 112 ± 1.5 (36) 107.6 (37) MMTU 381 (11) 111 ± 3 (11) 8.8 10.7 112.9 ± 3 METU 370 (12) 116 ± 5 (12) 9.3 12.1 118.8 ± 5 TMTU 333 (11) 83 ± 3 (11) 5.5 7.0 84.5 ± 3 83.04 ± 0.2 (38) a TU (thiourea); MMTU (1-methyl-2-thiourea); METU (1-ethyl-2-thiourea); TMTU (1,1,3,3-tetramethyl-2-thiourea).…”

Section: Resultsmentioning

confidence: 99%

Enthalpies and entropies of fusion and of sublimation at the temperature 298.15 K of thiourea and sevenN-alkylthioureas

Gatta

Jóźwiak

Brunetti

et al. 2000

The Journal of Chemical Thermodynamics

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“…Experimental sublimation enthalpies are taken from Otero-de-la-Roza and Johnson, 30 except for those of anthracene, 55 succinic acid, 45 and hexamine. 64,66 All quantities are in kJ/mol. …”

Section: A Vibrational Contributions To Theoretical Lattice Energiesmentioning

confidence: 99%

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

Reilly

Tkatchenko

2013

The Journal of Chemical Physics

293

498

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The development and application of computational methods for studying molecular crystals, particularly density-functional theory (DFT), is a large and ever-growing field, driven by their numerous applications. Here we expand on our recent study of the importance of many-body van der Waals interactions in molecular crystals [A. M. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013)], with a larger database of 23 molecular crystals. Particular attention has been paid to the role of the vibrational contributions that are required to compare experiment sublimation enthalpies with calculated lattice energies, employing both phonon calculations and experimental heat-capacity data to provide harmonic and anharmonic estimates of the vibrational contributions. Exact exchange, which is rarely considered in DFT studies of molecular crystals, is shown to have a significant contribution to lattice energies, systematically improving agreement between theory and experiment. When the vibrational and exact-exchange contributions are coupled with a many-body approach to dispersion, DFT yields a mean absolute error (3.92 kJ/mol) within the coveted "chemical accuracy" target (4.2 kJ/mol). The role of many-body dispersion for structures has also been investigated for a subset of the database, showing good performance compared to X-ray and neutron diffraction crystal structures. The results show that the approach employed here can reach the demanding accuracy of crystal-structure prediction and organic material design with minimal empiricism. © 2013 AIP Publishing LLC. [http://dx

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Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen, and sulphur 1. Vapour pressures and enthalpies of sublimation

Cited by 106 publications

References 24 publications

Vapour pressures and the enthalpies and entropies of sublimation of five dicarboxylic acids

Vapour pressures and the enthalpies and entropies of sublimation of five dicarboxylic acids

Enthalpies and entropies of fusion and of sublimation at the temperature 298.15 K of thiourea and sevenN-alkylthioureas

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

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