Cation-pi interactions between ammonium ion and aromatic rings: an energy decomposition study
Aschi M, Mazza F, Di Nola A
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
587: 177-188 JUL 5 2002

FULL TEXT

Abstract:

The nature of the cation-pi interaction between ammonium ion and a series of aromatic groups has been revisited through standard supermolecular energy decomposition schemes such as the Kitaura-Morokuma and the reduced variational space self-consistent field approaches. The emerged picture describes the ammonium-aromatics interaction as basically governed by electrostatics with significant contributions from the polarization, dispersion, and at a minor extent from, even from the aromatic-ammonium charge transfer. The role of molecular properties of the aromatic partners such as their mutipole moments, first and second order polarizability as well as the electronic properties of the frontier orbitals have been investigated in the light of the decomposed components. A final comment on the implications of our results on the reliability of the force fields currently employed for classical simulations and drug design investigations, has also been addressed. (C) 2002

Author Keywords:

cation-pi interactions, intermolecular forces, binding energy decomposition, force fields

KeyWords Plus:

OF-THE-ART, AB-INITIO, PERTURBATION-THEORY, TETRAMETHYLAMMONIUM ION, MOLECULAR-INTERACTIONS, HARTREE-FOCK, BENZENE, COMPLEXES, BINDING, SURFACE

Addresses:

Aschi M, Univ Aquila, Dipartimento Chim Ingn Chim & Mat, Via Vetoio Coppito 1, I-67010 Coppito, Italy
Univ Aquila, Dipartimento Chim Ingn Chim & Mat, I-67010 Coppito, Italy
Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy