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Journal
2011 | 9 | 1 | 25-34
Article title

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

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EN
Abstracts
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. [...]
Publisher
Journal
Year
Volume
9
Issue
1
Pages
25-34
Physical description
Dates
published
1 - 2 - 2011
online
16 - 12 - 2010
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0127-7
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