The magnetic shielding of the /sup 19/F nuclei in crystals of ZnF/sub 2/. 4H/sub 2/O and ZnFOH

Journal Article · Mon Mar 01 00:00:00 EST 1982 · J. Struct. Chem. (Engl. Transl.); (United States)

OSTI ID:6732967

Avkhutskii, L M; Kinchakov, V S; Petrenko, A N

Results of the calculations of the magnetic shielding of flouride in the structure of ZnF/sub 2/ . 4H/sub 2/O and ZnFOH are discussed. It is shown that the magnetic shielding constraints are equal for the nonequivalent positions of the atoms F/sub 1/ and F/sub 2/, since their chemical environments are identical. By comparison, it is shown that orthogonalization of the atomic basis is comparatively unimportant for the diamagnetic component of the shielding, and increases the absolute magnitude of the paramagmetic component by a factor of approximately 1.5. An interesting feature is that allowance in the calculation for the hydrogen bonds between flourine and neighboring ''molecules'' in the crystal produces practically no change in the paramagnetic component and increases the diamagnetic component by approximately 130 units. The diagonal components of the shieding tensor, determined in the system of crystallographic axes, for the cluster ZnF/sub 2/ . 10H/sub 2/O are sigma/sub xx/=364.15, sigma/sub yy/=430.36, sigma/sub zz/=464.25 ppm. A noteworthy feature is that the magnetic shielding constants of fluorine in the structures of ZnFOH and ZnF/sub 2/ . 4H/sub 2/O are identical, and this is not due to an identical chemical environment for the fluorine nuclei in these crystals. The immediate environment is tetrahedral in both compounds, but in ZnF/sub 2/ . 4H/sub 2/O the coordination sphere also contains three hydrogen bonds, whereas in ZnFOH it contains three zinc atoms and one hydrogen bond.

• Research Organization: Polytechnic Inst., Khaharovsk, USSR
• OSTI ID: 6732967
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Vol. 22:5; Other Information: Translated from Zh. Strukt. Khim.; 22: No. 5, 174-176(Sep 1981)
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ZINC COMPLEXES
MAGNETIC SHIELDING
ZINC FLUORIDES
CALCULATION METHODS
CRYSTALS
EQUATIONS
EXPERIMENTAL DATA
FLUORIDES
FLUORINE 19
HYDROXIDES
NUMERICAL DATA
PARAMETRIC ANALYSIS
WATER
COMPLEXES
DATA
FLUORINE COMPOUNDS
FLUORINE ISOTOPES
HALIDES
HALOGEN COMPOUNDS
HYDROGEN COMPOUNDS
INFORMATION
ISOTOPES
LIGHT NUCLEI
NUCLEI
ODD-EVEN NUCLEI
OXYGEN COMPOUNDS
SHIELDING
STABLE ISOTOPES
ZINC COMPOUNDS
ZINC HALIDES
400700* - Radiochemistry & Nuclear Chemistry
400201 - Chemical & Physicochemical Properties