Energetics of non-covalent interactions from electron and energy density distributions (Articolo in rivista)

Type
Label
  • Energetics of non-covalent interactions from electron and energy density distributions (Articolo in rivista) (literal)
Anno
  • 2015-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.comptc.2014.10.011 (literal)
Alternative label
  • Saleh G.; Gatti C.; Lo Presti L. (2015)
    Energetics of non-covalent interactions from electron and energy density distributions
    in Computational and theoretical chemistry (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Saleh G.; Gatti C.; Lo Presti L. (literal)
Pagina inizio
  • 53 (literal)
Pagina fine
  • 59 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84908542469&partnerID=q2rCbXpz (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 1053 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 7 (literal)
Note
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny, Moscow Region 141700, Russia; 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; Università degli Studi di Milano, Dipartimento di Chimica, Via Golgi 19, 20133 Milano, Italy (literal)
Titolo
  • Energetics of non-covalent interactions from electron and energy density distributions (literal)
Abstract
  • Non-covalent interactions dictate how molecules interact with their surroundings. Enhancing their knowledge is crucial to explain phenomena of utmost importance like self-assembly, chemical reactivity and crystallization. In this work, the possibility of investigating Non-Covalent Interactions (NCIs) by using the Reduced Density Gradient (RDG) in tandem with energy densities descriptors is explored. A sample of 30 molecular adducts, spanning dispersive, hydrogen bonds and X. H-? interactions was considered. Potential relationships among molecule-molecule stabilization energies and energy densities were sought for. Adducts characterized by NCIs having similar physical origins exhibit an excellent linear correlation between stabilization energies and kinetic energy densities integrated over the volume enclosed by low-value RDG isosurfaces. Estimating stabilization energies this way is computationally unexpensive and applicable also to electron densities derived from experiment, where a reliable approximation to the kinetic energy density in the intermolecular regions is afforded through Abramov's functional. Potential energy densities, when averaged over the basins enclosed by low-value RDG isosurfaces, assume different values according to the kind of interaction class (dispersive, HBs, X. H···?, and so on). This observation provides a new recipe to disentangle how the various NCIs contribute to the total stabilization energy. Implications on the possibility of retrieving quantitative thermodynamic information from the topology of suitable scalar fields are discussed. (literal)
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