AN SCF-MS-X-ALPHA STUDY OF THE BONDING AND NUCLEAR-QUADRUPOLE COUPLING IN 1-1 COMPLEXES OF AMINES WITH DIATOMIC HALOGENS AND INTERHALOGENS

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dc.contributor.author Bowmaker, Graham en
dc.contributor.author Boyd, Peter en
dc.date.accessioned 2011-09-14T22:08:53Z en
dc.date.issued 1987-12-01 en
dc.identifier.citation J CHEM SOC FARAD T 2 83:2211-2223 Dec 1987 en
dc.identifier.issn 0300-9238 en
dc.identifier.uri http://hdl.handle.net/2292/7943 en
dc.description.abstract SCF-MS-Xα calculations of the electronic structure of the 1 : 1 complexes of pyridine with I2, IBr and ICl, and of the 1 : 1 trimethylamine–I2 complex have been carried out to investigate the bonding and nuclear quadrupole coupling in these molecules. Good agreement (to within 10% in most cases) is obtained between the calculated and observed halogen nuclear quadrupole coupling constants for these molecules. The agreement in the case of the nitrogen quadrupole coupling parameters is not as good, but the calculations do support some of the previously reported conclusions concerning the changes in the nitrogen orbital populations which occur upon complex formation. The results essentially support previous conclusions, based on Townes and Dailey analyses of the experimental quadrupole coupling data, concerning the extent of charge transfer and the distribution of the transferred charge in these molecules. They are, however, at variance with some of the results obtained from chemical shifts in the photoelectron spectra. The electric dipole moments of the molecules have also been calculated. These are ca. 30% higher than the highest reported experimental values, but show the expected trends from one compound to another. en
dc.language English en
dc.publisher ROYAL SOC CHEMISTRY en
dc.relation.ispartofseries JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II en
dc.rights Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. Details obtained from http://www.sherpa.ac.uk/romeo/issn/0300-9238/ en
dc.rights.uri https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm en
dc.subject Science & Technology en
dc.subject Physical Sciences en
dc.subject Chemistry, Multidisciplinary en
dc.subject Physics, Atomic, Molecular & Chemical en
dc.subject Chemistry en
dc.subject Physics en
dc.title AN SCF-MS-X-ALPHA STUDY OF THE BONDING AND NUCLEAR-QUADRUPOLE COUPLING IN 1-1 COMPLEXES OF AMINES WITH DIATOMIC HALOGENS AND INTERHALOGENS en
dc.type Journal Article en
dc.identifier.doi 10.1039/f29878302211 en
pubs.begin-page 2211 en
pubs.volume 83 en
dc.rights.holder Copyright: Royal Society of Chemistry en
pubs.author-url http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=A1987L626800004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=6e41486220adb198d0efde5a3b153e7d en
pubs.end-page 2223 en
dc.rights.accessrights http://purl.org/eprint/accessRights/RestrictedAccess en
pubs.subtype Article en
pubs.elements-id 141877 en
pubs.record-created-at-source-date 2013-06-05 en


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