Carbon nanorings: A challenge to theoretical chemistry
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/674237
- author
- Garcia Cuesta, I ; Pedersen, Thomas LU ; Koch, H and Sanchez de Meras, A
- organization
- publishing date
- 2006
- 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 & 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
- 2023-01-03 19:25:36
@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}}, keywords = {{inclusion compounds; calculations; density functional; ab initio calculations; dispersion interactions; nanorings}}, language = {{eng}}, number = {{12}}, pages = {{2503--2507}}, publisher = {{John Wiley & 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}}, }