Polyiodine cations as chlorometalate salts. Synthesis and nuclear quadrupole resonance characterization of triiodinium, pentaiodinium, and chlorodiiodinium tetrachloroaluminates

1975 ◽  
Vol 14 (2) ◽  
pp. 428-434 ◽  
Author(s):  
Don J. Merryman ◽  
John D. Corbett ◽  
Paul A. Edwards
Keyword(s):  
Nuclear Quadrupole Resonance ◽  
Quadrupole Resonance ◽  
Nuclear Quadrupole

scholarly journals 79/81Br nuclear quadrupole resonance spectroscopic characterization of halogen bonds in supramolecular assemblies

2018 ◽  
Vol 9 (20) ◽  
pp. 4555-4561 ◽  
Author(s):  
P. Cerreia Vioglio ◽  
P. M. J. Szell ◽  
M. R. Chierotti ◽  
R. Gobetto ◽  
D. L. Bryce
Keyword(s):  
Resonance Frequency ◽  
Nuclear Quadrupole Resonance ◽  
Halogen Bond ◽  
Spectroscopic Characterization ◽  
Supramolecular Assemblies ◽  
Two Dimensional ◽  
Halogen Bonds ◽  
Quadrupole Resonance ◽  
Nuclear Quadrupole

One- and two-dimensional bromine-79/81 NQR spectroscopy of halogen bond donors in a series of cocrystals shows changes in resonance frequency of up to 20 MHz and differentiates between crystallographically non-equivalent bromine sites.

Nuclear quadrupole resonance supported by periodic quantum calculations: a sensitive tool for precise structural characterization of short hydrogen bonds

2020 ◽  
Vol 22 (47) ◽  
pp. 27681-27689
Author(s):  
Jernej Stare ◽  
Anton Gradišek ◽  
Janez Seliger
Keyword(s):  
Hydrogen Bonds ◽  
Nuclear Quadrupole Resonance ◽  
Structural Characterization ◽  
Resonance Spectroscopy ◽  
Combined Use ◽  
Quadrupole Resonance ◽  
Nuclear Quadrupole ◽  
Periodic Dft Calculations ◽  
Short Hydrogen Bonds

A combined use of nuclear quadrupole resonance spectroscopy and periodic DFT calculations delivers accurate structural characterization of short hydrogen bonds, in particular the precise location of the proton.

Electronic structure characterization of FeIII-protoporphyrin IX (FeIII-PPIX) and β-hematin using calculated nuclear quadrupole resonance (NQR) and Mössbauer parameters

2008 ◽  
Vol 86 (12) ◽  
pp. 1095-1098
Author(s):  
Marjan A Rafiee ◽  
Nasser L Hadipour
Keyword(s):  
Nuclear Quadrupole Resonance ◽  
Quadrupole Splitting ◽  
Electronic Structures ◽  
Protoporphyrin Ix ◽  
Structure Characterization ◽  
B3lyp Method ◽  
Quadrupole Resonance ◽  
Mössbauer Parameters ◽  
Nuclear Quadrupole

In this work, we performed the ab initio calculation of quadrupolar parameters of 17O and 14N atoms in FeIII-protoporphyrin IX (FeIII-PPIX) and β-hematin molecules. Furthermore, the quadrupole splitting of iron atoms in these molecules were calculated. The calculations were carried out to explore the differences between the electronic structures of FeIII-PPIX and β-hematin. The results show that the value of quadrupole splitting of iron atom, Δ(57Fe), in FeIII-PPIX is exactly three-fold of its value in β-hematin. The electric field gradient (EFG) at the site of quadrupolar nuclei were calculated to obtain quadupolar parameters (χ, η, and Δ), using B3LYP method and an all-electron representation for iron (62111111/3311111/3111), as well as the 6-31G* basis for all other atoms.Key words: nuclear quadrupole resonance (NQR), hematin, β-hematin, malaria.

Sign in / Sign up

Export Citation Format

Share Document