Using X-ray Derived Charge Densities to detect electron delocalization effects and Non-covalent Interactions (Contributo in atti di convegno)

Type
Label
  • Using X-ray Derived Charge Densities to detect electron delocalization effects and Non-covalent Interactions (Contributo in atti di convegno) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Alternative label
  • C. Gatti, G. Saleh, L. Lo Presti (2012)
    Using X-ray Derived Charge Densities to detect electron delocalization effects and Non-covalent Interactions
    in European Charge Density Meeting, ECDM-6, Strsbke pleso, Slovakia, 15-20 September 2012
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • C. Gatti, G. Saleh, L. Lo Presti (literal)
Pagina inizio
  • 36 (literal)
Pagina fine
  • 36 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni
  • Invited 20' lecture tenuta da Carlo Gatti (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#titoloVolume
  • European Charge Density Meeting ECDM-6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 1 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1 Istituto di Scienze e Tecnologie Molecolari del CNR, Milano, Italy 1 Centre for Material Crystallography, Århus University, Denmark 2,3 Dept. of Chemistry, Università degli Studi di Milano, Italy (literal)
Titolo
  • Using X-ray Derived Charge Densities to detect electron delocalization effects and Non-covalent Interactions (literal)
Abstract
  • Being based on a quantum observable and measurable quantity, the Electron Density (ED) based descriptors retain the advantage of enabling a direct comparison of theoretical predictions with experimental results. We review here our most recent work aimed at evaluating whether two of such descriptors, the Source Function, SF, [1] and the Reduced Density Gradient (RDG), are able to unveil electron delocalization effects (EDEs) and non covalent interactions (NCI), respectively. Making use of ab-initio EDs, we recently proved that the SF clearly detects EDEs in a series of supposedly electron-conjugated compounds [2]. That study is here extended to molecular crystals (benzene, a substituted binaphtyl-2-ol, citrinin), whose ED is derived from X-ray diffraction data. Regardless of the ED origin, the SF appears a useful tool to study fine details of EDEs, and independently from any symmetry constraint (e.g. sigma/pi separation of the ED). A novel NCI descriptor, based on the RDG and enabling an easy-to-catch image of either the supposedly attractive (dispersive, hydrogen bonding) or allegedly repulsive (steric) interactions, was recently proposed [3]. We have applied [4] this same tool to experimentally-derived ED's of molecular solids (austdiol, benzene, famotidine), and discussed its performance in synergy with Bader's analysis. We have also explored [5] the amount and type of information that is lost when the IAM replaces the \"true\" ED in evaluating the RDG. References [1] R.F.W. Bader, C. Gatti, Chem. Phys. Lett. 287 (1998) 233-238. [2] E. Monza, C. Gatti, L. Lo Presti, E. Ortoleva, J. Phys. Chem. A 115 (2011) 12864-12878. [3] E.R. Johnson, S. Keinan, P. Mori-Sanchez, J. Contreras-Garcia JACS 132 (2010), 6498. [4] G. Saleh, C. Gatti, L. Lo Presti, J. Contreras-Garcia, submitted (2012) [5] G. Saleh, C. Gatti, L. Lo Presti, submitted (2012) (literal)
Prodotto di
Autore CNR

Incoming links:


Prodotto
Autore CNR di
data.CNR.it