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2011 | 9 | 1 | 25-34
Tytuł artykułu

Can lone pair-π and cation-π interactions coexist? A theoretical study

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The interplay between two important noncovalent interactions involving different aromatic rings is studied by means of ab initio calculations (MP2/6-31++G**) computing the non-additivity energies. In this study we demonstrate the existence of cooperativity effects when cation-π and lone pair-π interactions coexist in the same system. These effects are studied theoretically using energetic and geometric features of the complexes. In addition we use Bader’s theory of atoms-in-molecules and Molecular Interaction Potential with polarization (MIPp) partition scheme to characterize the interactions. Experimental evidence for this combination of interactions has been obtained from the Cambridge Structural Database. [...]
Wydawca

Czasopismo
Rocznik
Tom
9
Numer
1
Strony
25-34
Opis fizyczny
Daty
wydano
2011-02-01
online
2010-12-16
Twórcy
  • Department of Chemistry, University of the Balearic Islands, 07122, Palma, Spain, toni.frontera@uib.es
  • Department of Chemistry, University of the Balearic Islands, 07122, Palma, Spain
autor
  • Department of Chemistry, University of the Balearic Islands, 07122, Palma, Spain
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0127-7
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