Natural bond orbital dissection of fluorine-fluorine through-space NMR coupling (J(F,F)) in polycyclic organic molecules

J. E. Peralta, R. H. Contreras, J. P. Snyder

Research output: Contribution to journalArticlepeer-review

71 Scopus citations

Abstract

A new approach to deconvolute DFT and ab initio Fermi contact-derived NMR coupling constants into conceptually familiar localized orbital contributions (NJC analysis) is exemplified by analysis of through-space J(F,F) couplings in a few illustrative cases.

Original languageEnglish
Pages (from-to)2025-2026
Number of pages2
JournalChemical Communications
Issue number20
DOIs
StatePublished - Oct 21 2000

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