Through-Space Spin-Spin Coupling In Acetylenic Systems. Ab Initio and DFT Calculations (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Through-Space Spin-Spin Coupling In Acetylenic Systems. Ab Initio and DFT Calculations (Articolo in rivista) (literal)

Anno

• 2003-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.3390/i4040193 (literal)

Alternative label

• Bagno A., Casella G., Saielli G., Scorrano G. (2003)
  Through-Space Spin-Spin Coupling In Acetylenic Systems. Ab Initio and DFT Calculations
  in International journal of molecular sciences (Online)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Bagno A., Casella G., Saielli G., Scorrano G. (literal)

Pagina inizio

• 193 (literal)

Pagina fine

• 202 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 4 (literal)

Rivista

• International journal of molecular sciences (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova, Dipartimento di Chimica Organica, Università di Padova, Via Marzolo 1, 35131 Padova (Italy) Dipartimento di Chimica Inorganica e Analitica \"Stanislao Cannizzaro\", Università di Palermo, Viale delle Scienze Parco d'Orleans II, 90128 Palermo (Italy) (literal)

Titolo

• Through-Space Spin-Spin Coupling In Acetylenic Systems. Ab Initio and DFT Calculations (literal)

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/ƒà 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. (literal)

Prodotto di

• Institute on membrane technology (ITM) (Istituto)

Autore CNR

• ALESSANDRO BAGNO (Persona)
• GIANFRANCO SCORRANO (Unità di personale esterno)
• GIACOMO SAIELLI (Unità di personale interno)

Incoming links:

Prodotto

• Institute on membrane technology (ITM) (Istituto)

Autore CNR di

• GIACOMO SAIELLI (Unità di personale interno)
• GIANFRANCO SCORRANO (Unità di personale esterno)
• ALESSANDRO BAGNO (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• International journal of molecular sciences (Rivista)