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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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

Content partner

The University of Auckland Library

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ResearchSpace@Auckland

Description

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 go...

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Format

Research paper

Research format

Journal article

Date created

1987-12-01

Creator

Bowmaker, Graham / Boyd, Peter

URL

http://hdl.handle.net/2292/7943

Related subjects

Science & Technology / Physical Sciences / Chemistry, Multidisciplinary / Physics, Atomic, Molecular & Chemical / Chemistry / Physics

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