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Interactions of Aromatic Heterocycles with Water: The Driving Force from Free‐Jet Rotational Spectroscopy and Model Electrostatic Calculations
Author(s) -
Maris Assimo,
Melandri Sonia,
Miazzi Marta,
Zerbetto Francesco
Publication year - 2008
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.200800106
Subject(s) - azine , chemistry , intermolecular force , spectroscopy , hydrogen bond , adduct , chemical physics , electrostatics , jet (fluid) , water model , aromaticity , computational chemistry , molecular dynamics , molecule , thermodynamics , organic chemistry , physics , quantum mechanics
The interaction of isolated aromatic nitrogen atoms with water is explored within free jets by using rotational spectroscopy. To the existing data on diazines, we add the case of the 1:1 complex of 1,3,5‐triazine and water (where water donates a proton to one of the nitrogen heterocyclic atoms to form a planar adduct). An electrostatic model based on distributed multipoles accurately reproduces the structures of the four azine–water complexes and allows us to understand the forces that stabilize these structures. The applied intermolecular potential allows us to estimate the changes in the thermodynamic functions of the complexes—compared to the separated constituents—and evaluate the temperature at which the complexes are stable under standard conditions.