Non-covalent interactions revealed by mapping the energy density on the reduced density gradient isosurfaces (Abstract/Poster in atti di convegno)

Type

• Prodotto della ricerca (Classe)
• Abstract/Poster in atti di convegno (Classe)

Label

• Non-covalent interactions revealed by mapping the energy density on the reduced density gradient isosurfaces (Abstract/Poster in atti di convegno) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Alternative label

• G. Saleh, C. Gatti, L. Lo Presti (2012)
  Non-covalent interactions revealed by mapping the energy density on the reduced density gradient isosurfaces
  in European Charge Density Meeting ECDM-6, Strsbke pleso, 15,20 September 2012
  (literal)

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

• G. Saleh, C. Gatti, L. Lo Presti (literal)

Pagina inizio

• 149 (literal)

Pagina fine

• 150 (literal)

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

• Poster presentato da Gabriele Saleh (literal)

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

• Book of abstract of the European Charge DEnsity Meeting ECDM-6 (literal)

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

• 2 (literal)

Note

• Poster (literal)

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

• 1,3 Dept. of Chemistry, Università degli Studi di Milano, Italy 2. Centre for Material Crystallography, Århus University, Denmark 2. Istituto di Scienze e tecnologie Molecolari del CNR, Milano, Italy (literal)

Titolo

• Non-covalent interactions revealed by mapping the energy density on the reduced density gradient isosurfaces (literal)

Abstract

• Non-covalent interactions (NCI) are crucial in biology (protein-drug recognition) and in the design of new materials (self-assembly). A novel electron density (ED)-based NCI descriptor - which exploits a key quantity in DFT, the Reduced Density Gradient s(r) - was recently proposed by Johnson et al. [1]. They demonstrated that (i) NCI can be investigated in R3 by low-s isosurfaces, and that (ii) the ED multiplied by the sign of its second largest curvature can classify various kinds of NCI as allegedly attractive or repulsive. We propose here a new approach, in which the total energy density, H(r), is mapped onto low-s isosurfaces. We work on the 22 molecular test case dimers proposed by Hobza et al. [2], showing that H(r) is able to distinguish among different NCI (hydrogen-bonds, van der Waals, C-H···?) and to rank their relative importance. In addition, as low-s isosurfaces encompass regions characterized by low and smoothly varying ED, we find that this approach is suitable even in conjunction with the approximate Abramov's functional [3] that allows computing H(r) directly from experimental (X-ray) ED's. References [1] E. R. Johnson, et al., J. Am. Chem. Soc. 132 (2010) 6498-6506. [2] P. Juracka, et al., Phys. Chem. Chem. Phys. 8 (2006) 1985-1993. [3] Y. A. Abramov, Acta Cryst. A53 (1997) 264-272. (literal)

Prodotto di

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)