Diffusive motions in liquid 18-crown-6: A molecular dynamics study
نویسندگان
چکیده
منابع مشابه
Dibenzo-18-crown-6
The asymmetric unit of the title compound, C(20)H(24)O(6), contains two mol-ecules that are identical within standard deviations concerning bond lengths and angles as well as their conformations. In the crystal structure, weak C-H⋯O inter-actions help to consolidate the packing.
متن کامل(18-Crown-6)(trifluoromethanesulfonato)sodium
The title compound, [Na(CF(3)O(3)S)(C(12)H(24)O(6))], features a sodium cation that is coordinated by eight O atoms in an irregular hexa-gonal bipyramidal environment. The equatorial positions are occupied by the six O atoms of an 18-crown-6 ether ring. In the axial positions, there is one O atom of a trifluoro-methane-sulfonate anion and an ether O atom of a symmetry-equivalent crown ether rin...
متن کاملMolecular-Dynamics Simulation of Crystalline 18-Crown-6:* Thermal Shortening of Covalent Bonds
Molecular-dynamics simulations of crystalline 18crown-6 have been performed in a study of the apparent thermal shortening of covalent bonds observed in crystal structures. At 100 K, a shortening of 0.006 _+ 0.001 A for C----C and C----O bonds was obtained. This result was found to be independent of details of the force field and the simulation. There was agreement between computational and expe...
متن کامل4-Chloroanilinium tetrafluoroborate 18-crown-6 clathrate
In the title compound, C(6)H(7)ClN(+)·BF(4) (-)·C(12)H(24)O(6), the complete cation is generated by crystallographic mirror symmetry, with two C atoms and the N and Cl atoms lying on the mirror plane. The complete crown ether is also generated by mirror symmetry, as is the anion (in which the B and two F atoms lie on the mirror plane). The -NH(3) (+) group of the cation inserts into the crown-e...
متن کامل4-Iodoanilinium perchlorate 18-crown-6 clathrate
In the title compound, C(6)H(7)IN(+)·ClO(4) (-)·C(12)H(24)O(6), the proton-ated 4-iodo-anilinium cation inter-acts with the 18-crown-6 through three N-H⋯O hydrogen bonds, forming a rotator-stator-like structure. The cation, anion and 18-crown-6 mol-ecule all have crystallographically imposed mirror symmetry.
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1997
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.473819