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Devendra Mani and Prof. Elangannan Arunan Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on the Ar⋅⋅⋅Propargyl Alcohol Complex: Ar⋅⋅⋅H[BOND]O, Ar⋅⋅⋅π, and Ar⋅⋅⋅C Interactions ChemPhysChem 14

Version of Record online: 6 JAN 2013 | DOI: 10.1002/cphc.201200760

Thumbnail image of graphical abstract

Taking AIM: The experimentally found structure for the Ar⋅⋅⋅propargyl alcohol (gauche) complex (see picture; b.c.p./r.c.p.=bond/ring critical points) shows well-known Ar⋅⋅⋅H[BOND]O and Ar⋅⋅⋅C(π) interactions, as confirmed by atoms in molecules (AIM) theory. A secondary minimum for the complex, with propargyl alcohol in the trans form, also shows Ar⋅⋅⋅H[BOND]O and a novel Ar⋅⋅⋅C interaction.

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