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Modeling intercalation through the sandwich‐type interactions between benzene and 14 polyaromatic molecules: DFT and ab initio results
Author(s) -
Hofto Laura R.,
Van Sickle Karina,
Cafiero Mauricio
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21426
Subject(s) - counterpoise , density functional theory , perturbation theory (quantum mechanics) , chemistry , ab initio , molecule , intercalation (chemistry) , interaction energy , computational chemistry , benzene , chemical physics , molecular physics , quantum mechanics , physics , inorganic chemistry , organic chemistry , basis set
We use second order Moller Plesset perturbation theory and several density functional theory methods to calculate the counterpoise corrected electronic interaction energies between benzene and a series of polyaromatic molecules. These systems serve as a simple model for DNA intercalation. We show that addition of nitrogen atoms to the polyaromatic molecules always increases sandwich‐type interactions, and that, of the density functional theory methods studied, only SVWN can mimic the interaction energies and optimal separations obtained with perturbation theory. SVWN reproduces the optimal molecular distances obtained with perturbation theory very well, and often comes within less than 10% of the interaction energy. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008