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

• Autorzy: Carolina Estarellas , Antonio Frontera , David Quiñonero , Pere Deyà
• 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. [...]

Słowa kluczowe

EN

Noncovalent interactions; Cooperativity effects; Non-additivity energy; Atoms-in-Molecules theory; Energy partition scheme

• Czasopismo: Open Chemistry
• Rocznik: 2011
• Tom: 9
• Numer: 1
• Strony: 25-34

Daty

wydano

2011-02-01

online

2010-12-16

Twórcy

autor

Carolina Estarellas

• Department of Chemistry, University of the Balearic Islands, 07122, Palma, Spain,

autor

Antonio Frontera

• Department of Chemistry, University of the Balearic Islands, 07122, Palma, Spain,

autor

David Quiñonero

• Department of Chemistry, University of the Balearic Islands, 07122, Palma, Spain

autor

Pere Deyà

• Department of Chemistry, University of the Balearic Islands, 07122, Palma, Spain

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Identyfikatory

DOI

10.2478/s11532-010-0127-7