Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18)

Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D₂O)_n (n = 6, 8, 10, 18)

Research output: Contribution to journal › Article › peer-review

DOI

https://doi.org/10.1007/s11172-009-0215-z
Final published version

M. S. Pavlova
V. I. Chizhik

Characteristic features of the structure of Ca2+ hydration shells were considered. The results of quantum chemical calculations were compared with experimental data obtained from the study of nuclear magnetic relaxation of deuterons in aqueous solutions of calcium salts. The influence of the basis set and computational procedure on the calculated 2D quadrupole coupling constants (QCC) in isolated water molecule was investigated. The 2D QCC in molecular clusters (D₂O)₅ and Ca2+(D₂O)_n (n =6, 8, 10, 18) were calculated using the B3LYP/6-31 ++G** density functional method.

Original language	English
Pages (from-to)	1569-1575
Number of pages	7
Journal	Russian Chemical Bulletin
Volume	58
Issue number	8
DOIs	https://doi.org/10.1007/s11172-009-0215-z
State	Published - 1 Aug 2009

Research areas

2D quadrupole coupling constants, Ab initio quantum chemical calculations, B3LYP functional, Density functional theory, Molecular clusters, NMR relaxation, Quantum chemical calculations

Scopus subject areas

Chemistry(all)

ID: 36838503