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A DFT Study of the Interaction between Microhydrated Anions and Naphthalendiimides
Author(s) -
CampoCacharrón Alba,
CabaleiroLago Enrique M.,
RodríguezOtero Jesús
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100678
Subject(s) - fluoride , hydroxide , chemistry , bromide , chloride , molecule , inorganic chemistry , ion , organic chemistry
Abstract The characteristics of the interaction of anions with naphthalendiimides, the basic structural motif of a newly synthesized anion channel based on anion⋅⋅⋅π interactions, are studied by computational methods. Stable complexes are formed with bromide, chloride, fluoride or hydroxide anions, which exhibit strong anion⋅⋅⋅π interactions in the gas phase. Following the sequence of the polarizing power of the anions, hydroxide and fluoride complexes are the most strongly interacting. The presence of a small number of water molecules strongly affects the anion⋅⋅⋅π interactions, especially for hydroxide and fluoride complexes, so the differences in interaction strength among the anions drop significantly. The calculations suggest that a small number of water molecules can be crucial to reducing dehydration cost and contributing to stabilizing interactions with the naphthalendiimide units.