✦ LIBER ✦
A molecular approach to the formation of KCl and MgCl+ ion-pairs in aqueous solution by density functional calculations
✍ Scribed by Kenji Waizumi; Hideki Masuda; Nobuhiro Fukushima
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 556 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Full geometry optimixations have been carried out on molecular models of [M(H20)6]n+, [M(H20)~..H20]"+ and [M(H,O),...Cl] ("-'r* (M=K and MB, n= 1 for K and 2 for Mg) using the density functional methods. The optimized geometries of [K(H20)6]+ and [Mg(HzO)s]2+ were a regular octahedron. In the optimimtions of [M(H20).+.H20]"+ and M(H20)6...C1+, the octahedral structures of [M(H,O),]"+ units were completely broken for K+ complexes and almost kept for Mg2+ complexes. The results have been discussed in connection with the formation of KC1 and MgCl+ ion-pairs in aqueous solutions.