Journal
CHEMPHYSCHEM
Volume 9, Issue 9, Pages 1303-1308Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200800106
Keywords
ab initio calculations; hydration; hydrogen bonds; microwave spectroscopy; noncovalent interactions
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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.
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