Towards reliable ab initio sublimation pressures for organic molecular crystals-are we there yet?

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F19%3A43918059" target="_blank" >RIV/60461373:22340/19:43918059 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1039/C9CP01572H" target="_blank" >https://doi.org/10.1039/C9CP01572H</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9cp01572h" target="_blank" >10.1039/c9cp01572h</a>

Result language

angličtina

Original language name

Towards reliable ab initio sublimation pressures for organic molecular crystals-are we there yet?

Original language description

Knowledge of molecular crystal sublimation equilibrium data is vital in many industrial processes, but this data can be difficult to measure experimentally for low-volatility species. Theoretical prediction of sublimation pressures could provide a useful supplement to experiment, but the exponential temperature dependence of sublimation (or any saturated vapor) pressure curve makes this challenging. An uncertainty of only a few percent in the sublimation enthalpy or entropy can propagate to an error in the sublimation pressure exceeding several orders of magnitude for a given temperature interval. Despite this fundamental difficulty, this paper performs some of the first ab initio predictions of sublimation pressure curves. Four simple molecular crystals (ethane, methanol, benzene, and imidazole) have been selected for a case study showing the currently achievable accuracy of quantum chemistry calculations. Fragment-based ab initio techniques and the quasi-harmonic approximation are used for calculations of cohesive and phonon properties of the crystals, while the vapor phase is treated by the ideal gas model. Ab initio sublimation pressure curves for model compounds are compared against their experimental counterparts. The computational uncertainties are estimated, weak points of the computational methodology are identified, and further improvements are proposed. © 2019 the Owner Societies.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/LTAUSA18011" target="_blank" >LTAUSA18011: Ab Initio Investigation of Polymorphism of Active Pharmaceutical Ingredients Supported by State of the Art NMR Crystallographic and Calorimetric Experiments.</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

21

Issue of the periodical within the volume

27

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

14799-14810

UT code for WoS article

000477969700035

EID of the result in the Scopus database

2-s2.0-85069052652