期刊
CHEMPHYSCHEM
卷 9, 期 9, 页码 1303-1308出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200800106
关键词
ab initio calculations; hydration; hydrogen bonds; microwave spectroscopy; noncovalent interactions
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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