TY - JOUR

T1 - Peculiarities of quadrupolar relaxation in electrolyte solutions

AU - Pavlova, Maria

AU - Chizhik, Vladimir

PY - 2005/11/1

Y1 - 2005/11/1

N2 - Peculiarities of quadrupolar relaxation in electrolyte solutions were established via comparison of the data obtained from proton and deuteron resonances. It has been shown that quadrupole coupling constants (QCC) of douterons depend not only on internal electron structure of molecule or ion, but on solution structure as well. To interpret the experimental results quantum-chemical calculations of QCC of deuterons in different molecular complexes simulating different solution substructures were carried out. Density functional theory (DFT) method with hybrid B3LYP functional was used for all calculations.

AB - Peculiarities of quadrupolar relaxation in electrolyte solutions were established via comparison of the data obtained from proton and deuteron resonances. It has been shown that quadrupole coupling constants (QCC) of douterons depend not only on internal electron structure of molecule or ion, but on solution structure as well. To interpret the experimental results quantum-chemical calculations of QCC of deuterons in different molecular complexes simulating different solution substructures were carried out. Density functional theory (DFT) method with hybrid B3LYP functional was used for all calculations.

KW - Electrolyte solutions

KW - Quadrupolar relaxation

KW - Quadrupole coupling constant

KW - Water clusters

UR - http://www.scopus.com/inward/record.url?scp=32944479226&partnerID=8YFLogxK

U2 - 10.1007/s10751-005-9016-4

DO - 10.1007/s10751-005-9016-4

M3 - Article

AN - SCOPUS:32944479226

VL - 158

SP - 105

EP - 110

JO - Hyperfine Interactions

JF - Hyperfine Interactions

SN - 0304-3843

IS - 1-4

ER -