Experimental and theoretical study of the Br...N halogen bond in complexes of 1,4-dibromotetrafluorobenzene with dipyridyl derivatives (Articolo in rivista)

Type

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

Label

• Experimental and theoretical study of the Br...N halogen bond in complexes of 1,4-dibromotetrafluorobenzene with dipyridyl derivatives (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jp8107182 (literal)

Alternative label

• Forni Alessandra (2009)
  Experimental and theoretical study of the Br...N halogen bond in complexes of 1,4-dibromotetrafluorobenzene with dipyridyl derivatives
  in The journal of physical chemistry. A; AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 (Stati Uniti d'America)
  (literal)

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

• Forni Alessandra (literal)

Pagina inizio

• 3403 (literal)

Pagina fine

• 3412 (literal)

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

• IF 2009: 2.899; SJR 2009: Physical and Theoretical Chemistry, Q1 (literal)

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

• http://pubs.acs.org/doi/pdf/10.1021/jp8107182 (literal)

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

• 113 (literal)

Rivista

• ?The ?journal of physical chemistry. A (Rivista)

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

• 10 (literal)

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

• 14 (literal)

Note

• Scopus (literal)
• ISI Web of Science (WOS) (literal)

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

• CNR-ISTM, Institute of Molecular Sciences and Technologies, Via Golgi 19, 20133 Milano, Italy (literal)

Titolo

• Experimental and theoretical study of the Br...N halogen bond in complexes of 1,4-dibromotetrafluorobenzene with dipyridyl derivatives (literal)

Abstract

• The electron density distributions of two halogen-bonded complexes, that is, (E)-1,2-bis(4-pyridyl)ethylene (bpe) or 4,42-dipyridyl (dp) with 1,4-dibromotetrafluorobenzene (C6F4Br2), have been obtained from accurate single-crystal X-ray diffracted intensities collected at 90 K and analyzed through the Bader's quantum theory of atoms in molecules. The experimental results have been compared with theoretical densities resulting from DFT calculations on both gas-phase isolated complexes and periodic crystal structures. The topological features and the energetics of the underlying Br · · ·N intermolecular halogen bonding connecting bpe and dp with C6F4Br2 molecules into 1D infinite chains have been investigated and compared with the previously analyzed I · · ·N halogen bond. The analysis provides a quantitative evaluation of the differences observed between the involved halogen species, in addition to pointing out the basic features shared by the investigated halogen bond interactions. (literal)

Editore

• AMER CHEMICAL SOC (Editore)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica di sistemi assemblati mediante interazioni intermolecolari specifiche (PM.P07.002.002) (Modulo)

Autore CNR

• ALESSANDRA FORNI (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Experimental and theoretical study of the Br...N halogen bond in complexes of 1,4-dibromotetrafluorobenzene with dipyridyl derivatives" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica di sistemi assemblati mediante interazioni intermolecolari specifiche (PM.P07.002.002) (Modulo)

Autore CNR di

• ALESSANDRA FORNI (Unità di personale interno)

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

• ?The ?journal of physical chemistry. A (Rivista)

Editore di

• AMER CHEMICAL SOC (Editore)

Insieme di parole chiave di

• Keywords of "Experimental and theoretical study of the Br...N halogen bond in complexes of 1,4-dibromotetrafluorobenzene with dipyridyl derivatives" (Insieme di parole chiave)