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231225s2022 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26828
|2 doi
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|a pubmed24n1124.xml
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|a (DE-627)NLM337452628
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|a (NLM)35213748
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Li, Yunzhi
|e verfasserin
|4 aut
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|a Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy-based fragmentation method
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|c 2022
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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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|2 rdacarrier
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|a Date Revised 21.03.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a The generalized energy-based fragmentation (GEBF) approach is extended to facilitate ab initio investigations of structures, lattice energies, vibrational spectra and 1 H NMR chemical shifts of ionic crystals and condensed-phase ionic liquids (ILs) with the periodic boundary conditions (PBC). For selected periodic systems, our results demonstrate that the so-called PBC-GEBF approach can provide satisfactory descriptions on ground-state energies, structures, and vibrational spectra of ionic crystals and IL crystals. The PBC-GEBF approach is then applied to three realistic condensed phase systems. For three ionic crystals (LiCl, NaCl, and KCl), we apply the PBC-GEBF approach with MP2 theory as well as some popular DFT methods to investigate their crystal structures and lattice energies. Our calculations indicate that the crystal structures obtained with PBC-GEBF-MP2/6-311 + G** are very close to the corresponding X-ray structures, while PBC-GEBF-ωB97X-D/6-311 + G** provides satisfactory prediction for crystal structures and lattice energies. For two polymorphs of [n-C4 mim][Cl] crystals, we find that the PBC-GEBF approach at the M06-2X/6-311 + G** level can give a satisfactory descriptions on structures and Raman spectra of these two crystals. Furthermore, for [C2 mim][BF4 ] ILs, we demonstrate that their 1 H NMR chemical shifts can be estimated from averaging over 5 typical snapshots (extracted from MD simulations) with the PBC-GEBF approach at the B97-2/pcSseg-2 level. The calculated results account for the observed experimental data quite well. Therefore, we expect that the PBC-GEBF approach, combined with various quantum chemistry methods, will become an effective tool in predicting structures and properties of ionic crystals and condensed-phase ILs
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|a Journal Article
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|a condensed-phase ionic liquids
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|a fragment-based method
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|a generalized energy-based fragmentation approach
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|a ionic crystals
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|a spectra
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|a Wang, Dong
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Fu, Fangjia
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Xia, Qiying
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Li, Wei
|e verfasserin
|4 aut
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| 700 |
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|a Li, Shuhua
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 10 vom: 15. Apr., Seite 704-716
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:43
|g year:2022
|g number:10
|g day:15
|g month:04
|g pages:704-716
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|u http://dx.doi.org/10.1002/jcc.26828
|3 Volltext
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