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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24835
|2 doi
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|a pubmed25n0907.xml
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|a (DE-627)NLM272389692
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|a (NLM)28558123
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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 |
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|a Calbo, Joaquín
|e verfasserin
|4 aut
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|a DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is preserved irrespective of the nature and strength of the supramolecular interaction. The (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T) protocols have been used to study in depth the role of the CH-π versus π-π interactions in the supramolecular complex formed by the electron-donor truxene-tetrathiafulvalene (truxTTF) and the electron-acceptor hemifullerene (C30 H12 ). (NS)DLPNO-CCSD(T)/CBS calculations clearly reveal the higher stability of staggered (dominated by CH-π interactions) versus bowl-in-bowl (dominated by π-π interactions) arrangements in the truxTTF•C30 H12 heterodimer. Hemifullerene and similar carbon-based buckybowls are therefore expected to self-assemble with donor compounds in a richer way other than the typical concave-convex π-π arrangement found in fullerene-based aggregates. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DLPNO-CCSD(T) scaled methods
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|a ab initio calculations
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|a dispersion forces
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|a donor-acceptor supramolecular complexes
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|a noncovalent interactions
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1 |
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|a Sancho-García, Juan C
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ortí, Enrique
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Aragó, Juan
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 21 vom: 05. Juni, Seite 1869-1878
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:38
|g year:2017
|g number:21
|g day:05
|g month:06
|g pages:1869-1878
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|u http://dx.doi.org/10.1002/jcc.24835
|3 Volltext
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