The novel non-covalent interaction (NCI) descriptor proposed by Johnson et al. (J. Am. Chem. Soc. 2010, 132, 6498-6506) and based on the reduced density gradient (RDG), is applied to three molecular crystals, spanning a wide range of NCI classes. The key-aspect of this work is to contrast the NCI description obtained using the RDG of the electron density (ED) derived from single-crystal X-ray diffraction data with that calculated from the RDG of the corresponding Independent Atom Model (IAM) density. It is shown that the RDG isosurfaces obtained from the simpler, unperturbed model density are often able to highlight the same interactions revealed by the corresponding surfaces using the crystalline density, but differ systematically in size and are generally much less structured than these latter. A qualitative rationale for such differences is provided for the first time. Our results question the use of the simpler density model to study NCI in large biological systems.

Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities / G. Saleh, C. Gatti, L. Lo Presti. - In: COMPUTATIONAL AND THEORETICAL CHEMISTRY. - ISSN 2210-271X. - 998:special issue(2012), pp. 148-163. [10.1016/j.comptc.2012.07.014]

Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

G. Saleh
Primo
;
L. Lo Presti
Ultimo
2012

Abstract

The novel non-covalent interaction (NCI) descriptor proposed by Johnson et al. (J. Am. Chem. Soc. 2010, 132, 6498-6506) and based on the reduced density gradient (RDG), is applied to three molecular crystals, spanning a wide range of NCI classes. The key-aspect of this work is to contrast the NCI description obtained using the RDG of the electron density (ED) derived from single-crystal X-ray diffraction data with that calculated from the RDG of the corresponding Independent Atom Model (IAM) density. It is shown that the RDG isosurfaces obtained from the simpler, unperturbed model density are often able to highlight the same interactions revealed by the corresponding surfaces using the crystalline density, but differ systematically in size and are generally much less structured than these latter. A qualitative rationale for such differences is provided for the first time. Our results question the use of the simpler density model to study NCI in large biological systems.
Electron density topology; Experimental charge densities; Independent atom model; Non-covalent interactions; Reduced density gradient; Single-crystal X-ray diffraction; Physical and Theoretical Chemistry; Biochemistry; Condensed Matter Physics
Settore CHIM/02 - Chimica Fisica
Article (author)
File in questo prodotto:
File Dimensione Formato  
1-s2.0-S2210271X12003520-main.pdf

accesso riservato

Tipologia: Publisher's version/PDF
Dimensione 2.05 MB
Formato Adobe PDF
2.05 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/254860
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 113
  • ???jsp.display-item.citation.isi??? 113
social impact