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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8 Citazioni (Scopus)


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.
Lingua originaleEnglish
pagine (da-a)193-202
Numero di pagine10
RivistaInternational Journal of Molecular Sciences
Stato di pubblicazionePublished - 2003

All Science Journal Classification (ASJC) codes

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  • ???subjectarea.asjc.1300.1312???
  • ???subjectarea.asjc.1600.1607???
  • ???subjectarea.asjc.1700.1706???
  • ???subjectarea.asjc.1600.1606???
  • ???subjectarea.asjc.1600.1605???
  • ???subjectarea.asjc.1600.1604???


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