title: Interactions of aromatic heterocycles with water: the driving force from free-jet rotational spectroscopy and model electrostatic calculations.
abstract: 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.
authors.affiliation: Dipartimento di Chimica G. Ciamician, Università degli Studi di Bologna, via Selmi, 2 40126 Bologna, Italy.
authors.forename: Assimo
authors.initials: A
authors.lastname: Maris
authors.forename: Sonia
authors.initials: S
authors.lastname: Melandri
authors.forename: Marta
authors.initials: M
authors.lastname: Miazzi
authors.forename: Francesco
authors.initials: F
authors.lastname: Zerbetto
mesh_terms: D000465:Algorithms; D006860:Hydrogen Bonding; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry*; D013057:Spectrum Analysis / Q000379:methods*; D055672:Static Electricity; D013816:Thermodynamics; D014227:Triazines / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D014227:Triazines; D014867:Water; D009584:Nitrogen