Nuclear magnetic shielding of the Cd-113(II) ion in aqua solution: A combined molecular dynamics/density functional theory study

Nuclear magnetic shielding of the Cd-113(II) ion in aqua solution : A combined molecular dynamics/density functional theory study

QC 20100525
We present a combined molecular dynamics simulation and density functional theory investigation of the nuclear magnetic shielding constant of the Cd-113(II) ion solvated in aqueous solution. Molecular dynamics simulations are carried out for the cadmium-water system in order to produce instantaneous geometries for subsequent determination of the nuclear magnetic shielding constant at the density functional theory level. The nuclear magnetic shielding constant is computed using a perturbation theory formalism, which includes nonrelativistic and leading order relativistic contributions to the nuclear magnetic Shielding tensor. Although the NMR shielding constant varies significantly with respect to simulation time, the value averaged over increasing number of snapshots remains almost constant. The paramagnetic nonrelativistic contribution is found to be most sensitive to dynamical changes in the system and is mainly responsible for the thermal and solvent effects in solution. The relativistic correction features very little sensitivity to the chemical environment, and can be disregarded in theoretical calculations when a Cd complex is used as reference compound in Cd-113 NMR experiments, due to the mutual cancelation between individual relativistic corrections.

NATURVETENSKAP Kemi hsv//swe
NATURAL SCIENCES Chemical Sciences hsv//eng
NATURVETENSKAP Biologi Biokemi och molekylärbiologi hsv//swe
NATURAL SCIENCES Biological Sciences Biochemistry and Molecular Biology hsv//eng
quadrupole coupling-constant
initio scf calculations
chemical-shift
tensor
particle mesh ewald
single-crystal
liquid water
cadmium
compounds
solid-state
resonance spectroscopy
acetate dihydrate
Chemistry
Biochemistry
NATURAL SCIENCES
Biochemistry

Rinkevicius, ZilvinasKTH,Teoretisk kemi(Swepub:kth)u1ad7nfi (author)
Tu, YaoquanÖrebro universitet,Akademin för naturvetenskap och teknik,Biophysical and Theoretical Chemistry(Swepub:oru)ytu (author)
Tian, He (author)
Ågren, HansKTH,Teoretisk kemi(Swepub:kth)u1l2s96v (author)
KTHTeoretisk kemi (creator_code:org_t)

In:Journal of Physical Chemistry B: American Chemical Society (ACS)112:36, s. 11347-113521520-61061520-5207

By the author/editor: Li, Xin; Rinkevicius, Zil ...; Tu, Yaoquan; Tian, He; Ågren, Hans

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Biological Scien ...; and Biochemistry and ...

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