Cation-pi-anion interaction: A theoretical investigation of the role of induction energies
SCIE
SCOPUS
- Title
- Cation-pi-anion interaction: A theoretical investigation of the role of induction energies
- Authors
- Kim, D; Lee, EC; Kim, KS; Tarakeshwar, P
- Date Issued
- 2007-08-16
- Publisher
- AMER CHEMICAL SOC
- Abstract
- Cation-pi and the corresponding anion-pi interactions have in general been investigated as binary complexes despite their association with counterions. However, a recent study of the ammonia channel highlights the important but overlooked role of anions in cation-pi interactions. In an effort to examine the structural and energetic consequences of the presence of counterions, we have carried out detailed ab initio calculations on some model cation-pi-anion ternary complexes and evaluated the nonpair potential terms, three-body contributions, and attractive and repulsive energy components of the interaction energy. The presence of the anion in the vicinity of the pi system leads to a large redistribution of electron density and hence leads to an inductive stabilization. The resulting electronic and geometrical changes have important consequences in both chemical and biological systems. Compared to cation-pi-anion ternary complexes, the magnitude of the cation-pi interaction in pi-cation-anion ternary complexes is markedly lower because of charge transfer from the anion to the cation.
- Keywords
- ADAPTED PERTURBATION-THEORY; DER-WAALS COMPLEXES; NONADDITIVE INTERACTIONS; INTERMOLECULAR FORCES; AROMATIC INTERACTIONS; ROTATIONAL SPECTRUM; PALLADIUM COMPLEXES; H INTERACTION; WATER; SYSTEMS
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/23237
- DOI
- 10.1021/JP073337X
- ISSN
- 1089-5639
- Article Type
- Article
- Citation
- JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, no. 32, page. 7980 - 7986, 2007-08-16
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