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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26452
|2 doi
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|a pubmed24n1059.xml
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|a (DE-627)NLM317987631
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|a (NLM)33231872
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|a DE-627
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|e rakwb
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|a eng
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|a Nguyen, Anh L P
|e verfasserin
|4 aut
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|a Prediction of lattice energy of benzene crystals
|b A robust theoretical approach
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|c 2021
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|a Text
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 30.12.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals LLC.
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|a We present an inexpensive and robust theoretical approach based on the fragment molecular orbital methodology and the spin-ratio scaled second-order Møller-Plesset perturbation theory to predict the lattice energy of benzene crystals within 2 kJ⋅mol-1 . Inspired by the Harrison method to estimate the Madelung constant, the proposed approach calculates the lattice energy as a sum of two- and three-body interaction energies between a reference molecule and the surrounding molecules arranged in a sphere. The lattice energy converges rapidly at a radius of 13 Å. Adding the corrections to account for a higher correlated level of theory and basis set superposition for the Hartree Fock (HF) level produced a lattice energy of -57.5 kJ⋅mol-1 for the benzene crystal structure at 138 K. This estimate is within 1.6 kJ⋅mol-1 off the best theoretical prediction of -55.9 kJ⋅mol-1 . We applied this approach to calculate lattice energies of the crystal structures of phase I and phase II-polymorphs of benzene-observed at a higher temperature of 295 K. The stability of these polymorphs was correctly predicted, with phase II being energetically preferred by 3.7 kJ⋅mol-1 over phase I. The proposed approach gives a tremendous potential to predict stability of other molecular crystal polymorphs
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|a Journal Article
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|a correlation
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|a crystal structure
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|a energy
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|a energy ab-initio
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|a gas-phase
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|a Mason, Thomas G
|e verfasserin
|4 aut
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|a Freeman, Benny D
|e verfasserin
|4 aut
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|a Izgorodina, Ekaterina I
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 4 vom: 05. Feb., Seite 248-260
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:42
|g year:2021
|g number:4
|g day:05
|g month:02
|g pages:248-260
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|u http://dx.doi.org/10.1002/jcc.26452
|3 Volltext
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