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Carbon nanorings: A challenge to theoretical chemistry

Garcia Cuesta, I ; Pedersen, Thomas LU ; Koch, H and Sanchez de Meras, A (2006) In ChemPhysChem 7(12). p.2503-2507
Abstract
High-level quantum-chemical methods show that the binding in the inclusion complex of hexamethylbenzene (HMB) in 6-cycloparaphenitacetylene (6-CPPA) cannot be explained only in terms of electrostatic interactions-caused by the polarization associated to curved a-conjugated systems-and the inclusion of dispersion forces is definitely needed. The theoretical description of van der Wools interactions is notoriously complicated and in fact some DFT methods cannot even predict the existence of the relatively small supromolecular nonoring studied here. However, ab initio MP2 calculations agree with experimental data and show that, in the considered complex, the HMB fragment is placed at the center of the 6-CPPA ring. The binding energy, which is... (More)
High-level quantum-chemical methods show that the binding in the inclusion complex of hexamethylbenzene (HMB) in 6-cycloparaphenitacetylene (6-CPPA) cannot be explained only in terms of electrostatic interactions-caused by the polarization associated to curved a-conjugated systems-and the inclusion of dispersion forces is definitely needed. The theoretical description of van der Wools interactions is notoriously complicated and in fact some DFT methods cannot even predict the existence of the relatively small supromolecular nonoring studied here. However, ab initio MP2 calculations agree with experimental data and show that, in the considered complex, the HMB fragment is placed at the center of the 6-CPPA ring. The binding energy, which is not available experimentally, is calculated to be around - 14 kcal mol(-1) with a lower limit of - 19 kcal mol(-1). (Less)
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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
inclusion compounds, calculations, density functional, ab initio calculations, dispersion interactions, nanorings
in
ChemPhysChem
volume
7
issue
12
pages
2503 - 2507
publisher
John Wiley and Sons Inc.
external identifiers
  • wos:000244334000013
  • scopus:33845789263
ISSN
1439-7641
DOI
10.1002/cphc.200600362
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
e05010c1-c114-4dbe-802f-06f09ebeb50e (old id 674237)
date added to LUP
2016-04-01 12:38:14
date last changed
2020-09-23 02:58:43
@article{e05010c1-c114-4dbe-802f-06f09ebeb50e,
  abstract     = {High-level quantum-chemical methods show that the binding in the inclusion complex of hexamethylbenzene (HMB) in 6-cycloparaphenitacetylene (6-CPPA) cannot be explained only in terms of electrostatic interactions-caused by the polarization associated to curved a-conjugated systems-and the inclusion of dispersion forces is definitely needed. The theoretical description of van der Wools interactions is notoriously complicated and in fact some DFT methods cannot even predict the existence of the relatively small supromolecular nonoring studied here. However, ab initio MP2 calculations agree with experimental data and show that, in the considered complex, the HMB fragment is placed at the center of the 6-CPPA ring. The binding energy, which is not available experimentally, is calculated to be around - 14 kcal mol(-1) with a lower limit of - 19 kcal mol(-1).},
  author       = {Garcia Cuesta, I and Pedersen, Thomas and Koch, H and Sanchez de Meras, A},
  issn         = {1439-7641},
  language     = {eng},
  number       = {12},
  pages        = {2503--2507},
  publisher    = {John Wiley and Sons Inc.},
  series       = {ChemPhysChem},
  title        = {Carbon nanorings: A challenge to theoretical chemistry},
  url          = {http://dx.doi.org/10.1002/cphc.200600362},
  doi          = {10.1002/cphc.200600362},
  volume       = {7},
  year         = {2006},
}