Through-space spin-spin coupling in acetylenic systems. Ab initio and DFT calculations.

Girolamo Casella, Giacomo Saielli, Gianfranco Scorrano, Alessandro Bagno

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7 Citations (Scopus)

Abstract

We have investigated, by means of ab initio and DFT calculations, the magnitude of through-space spin-spin couplings (JCH and JHH) in CH/π bonded van der Waals dimers involving acetylene, and in a structurally related covalent compound (4-ethynylphenanthrene). Within regions where the interaction is stabilizing JHH couplings are very small (< 0.1 Hz) for all complexes. In the acetylene-methane complex JCH is also very small, whereas in the acetylene-benzene complex and the acetylene dimer it shows a relatively large dependence on the tilt angle from the T-shaped arrangement, for which the smallest values are calculated, to a parallel slipped arrangement where JCH is ca. 0.5 Hz. The relative magnitude of through-space couplings in 4-ethynylphenanthrene and a tilted acetylene-benzene dimer, featuring the same internuclear arrangement as in model dimers, are compared.
Original languageEnglish
Pages (from-to)193-202
Number of pages10
JournalInternational Journal of Molecular Sciences
Volume4
Publication statusPublished - 2003

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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