Structure of the chlorobenzene–argon dimer: Microwave spectrum and ab initio analysis
dc.contributor.author | Oh, Jung Jin | en_US |
dc.contributor.author | Park, Inhee | en_US |
dc.contributor.author | Wilson, Robb J. | en_US |
dc.contributor.author | Peebles, Sean A. | en_US |
dc.contributor.author | Kuczkowski, Robert L. | en_US |
dc.contributor.author | Kraka, Elfi | en_US |
dc.contributor.author | Cremer, Dieter | en_US |
dc.date.accessioned | 2010-05-06T21:52:08Z | |
dc.date.available | 2010-05-06T21:52:08Z | |
dc.date.issued | 2000-11-22 | en_US |
dc.identifier.citation | Oh, Jung Jin; Park, Inhee; Wilson, Robb J.; Peebles, Sean A.; Kuczkowski, Robert L.; Kraka, Elfi; Cremer, Dieter (2000). "Structure of the chlorobenzene–argon dimer: Microwave spectrum and ab initio analysis." The Journal of Chemical Physics 113(20): 9051-9059. <http://hdl.handle.net/2027.42/70251> | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/70251 | |
dc.description.abstract | The rotational spectra of the 35Cl35Cl and 37Cl37Cl isotopes of the chlorobenzene–argon van der Waals dimer have been assigned using Fourier transform microwave spectroscopy techniques. Rotational constants and chlorine nuclear quadrupole coupling constants were determined which confirm that the complex has CsCs symmetry. The argon is over the aromatic ring, shifted from a position above the geometrical ring center towards the substituted carbon atom, and at a distance of about 3.68 Å from it. This distance is 0.1–0.2 Å shorter than the similar distance in the benzene–argon and fluorobenzene–argon complexes. Experimental results are confirmed and explained with the help of second-order Møller–Plesset perturbation calculations using a VDZP+diffVDZP+diff basis set. The complex binding energy of the chlorobenzene–argon complex is 1.28 kcal/mol (fluorobenzene–argon, 1.17; benzene–argon, 1.12 kcal/mol) reflecting an increase in stability caused by larger dispersion interactions when replacing one benzene H atom by F or by Cl. The structure and stability of Ar⋅C6H5–XAr⋅C6H5–X complexes are explained in terms of a balance between stabilizing dispersion and destabilizing exchange repulsion interactions between the monomers. © 2000 American Institute of Physics. | en_US |
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dc.format.extent | 282869 bytes | |
dc.format.mimetype | text/plain | |
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dc.publisher | The American Institute of Physics | en_US |
dc.rights | © The American Institute of Physics | en_US |
dc.title | Structure of the chlorobenzene–argon dimer: Microwave spectrum and ab initio analysis | en_US |
dc.type | Article | en_US |
dc.subject.hlbsecondlevel | Physics | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1055 | en_US |
dc.contributor.affiliationother | Department of Chemistry, SookMyung Women’s University, Seoul, Korea | en_US |
dc.contributor.affiliationother | Department of Chemistry and Physics, Louisiana State University at Shreveport, Shreveport, Louisiana 71115 | en_US |
dc.contributor.affiliationother | Department of Theoretical Chemistry, Göteborg University, S-41320 Göteborg, Reutersgatan 2, Sweden | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/70251/2/JCPSA6-113-20-9051-1.pdf | |
dc.identifier.doi | 10.1063/1.1319997 | en_US |
dc.identifier.source | The Journal of Chemical Physics | en_US |
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