On. Kalugin et Ak. Adya, Microscopic structure of nickel(II) co-ordination shell in NiCl2-methanol solution: neutron diffraction and ab initio studies, PCCP PHYS C, 2(1), 2000, pp. 11-22
Neutron diffraction measurements were carried out on similar to 1.4 molal s
olutions of NiCl2 in methanol under ambient conditions. First-, second- and
high-order difference methods with isotopic substitution on nickel, chlori
ne and hydroxy hydrogen (H-O) were applied in conjunction with ab initio ca
lculations of Ni2+-methanol complex to derive Ni-O, Ni-H-O, Ni-Cl, Ni-C and
Ni-H(methyl) pair radial distribution functions, RDFs. Analyses of these R
DFs demonstrates that Ni2+ is co-ordinated octahedrally by five methanol mo
lecules and one chloride anion with the nearest-neighbour Ni-O, Ni-Cl and N
i-H-O distances of 2.057(1), 2.348(2) and 2.619(6) Angstrom, respectively.
The results also reveal a preferential triangular orientation of the methan
ol molecules surrounding Ni2+ in its co-ordination shell.