http://www.cnr.it/ontology/cnr/individuo/prodotto/ID194770
Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities (Articolo in rivista)
- Type
- Label
- Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities (Articolo in rivista) (literal)
- Anno
- 2012-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1016/j.comptc.2012.07.014 (literal)
- Alternative label
G. Saleh, C. Gatti*, L. Lo Presti* (2012)
Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities
in Computational and theoretical chemistry (Print); Elsevier BV, Amsterdam (Paesi Bassi)
(literal)
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- G. Saleh, C. Gatti*, L. Lo Presti* (literal)
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- Università degli Studi di Milano, Dipartimento di Chimica, Via Golgi 19, 20133 Milano, Italy
Istituto di Scienze e Tecnologie Molecolari del CNR (CNR-ISTM), Via Golgi 19, 20133 Milano, Italy
Center for Materials Crystallography, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C., Denmark (literal)
- Titolo
- Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities (literal)
- 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. (literal)
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