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Nitrogen nuclear quadrupole coupling constants in heterocyclic molecules from ab initio molecular-orbital wavefunctions

✍ Scribed by E. Kochanski; J.M. Lehn; B. Levy

Publisher: Elsevier Science
Year: 1969
Tongue: English
Weight: 278 KB
Volume: 4
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(69)85072-4

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✦ Synopsis

The nuclear quadrupole coupling components, the asymmetry parameter and the orientation of the corresponding principal axis system have been computed for the nitrogen nucleus in heterocyclic molecules, from a6 inifio wavefunctions using Gaussian basis sets. The results are discussed in terms of wavefuncticx accuracy and of moIecular structcre.

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