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Measuring of short spin-spin relaxation times distributions using NQR nutation experiments.
Solid State Nucl Magn Reson
December 2019
Immanuel Kant Baltic Federal University, Kaliningrad, Russia.
Experiments using nutation interferograms and nutation spectra in nuclear quadrupole resonance (NQR) are used for the first time to find the distribution of short spin-spin relaxation times in powder samples. Instead of the traditional method of the inversion of the Laplace transform, the inversion of the integral transformations of nutation interferograms and nutation spectra are used in this work. The use of the distributions of NQR relaxation times can provide new information on dynamic processes in complex molecular systems in the solid state.
View Article and Find Full Text PDFAnticooperativity of FH···Cl hydrogen bonds in [FH) Cl] clusters (n = 1…6).
J Comput Chem
December 2019
Institute of Chemistry, St. Petersburg State University, Universitetsky pr. 26, 198504, Russia.
The change of cooperativity of FH···Cl hydrogen bonds upon sequential addition of up to six FH molecules to the Cl first coordination sphere is investigated. The geometry of clusters [(FH) Cl] (n = 1…6) was calculated (CCSD/aug-cc-pVDZ) and compared with [(FH) F] clusters. The geometry is determined by the symmetry-driven electrostatic requirements and also by the fact that formation of each new FH···Cl bond creates a depression in the chlorine's electron cloud on the opposite side of Cl (σ-hole), which limits the range of directions available for subsequent H-bond formation.
View Article and Find Full Text PDFPolynomial coefficients. Application to spin-spin splitting by N equivalent nuclei of spin I > 1/2.
Magn Reson Chem
September 2018
Department of Chemistry, University of California, San Diego, La Jolla, CA, 92093-0358, USA.
The NMR intensity pattern of a nucleus split by N identical nuclei of spin 1/2 is given by the binomial coefficients. These are conveniently obtained from Pascal's triangle, equivalent to the chemist's branching diagram. Much less well-known is the pattern from splitting by N identical nuclei of spin I > 1/2.
View Article and Find Full Text PDFVery short NMR relaxation times of anions in ionic liquids: new pulse sequence to eliminate the acoustic ringing.
Spectrochim Acta A Mol Biomol Spectrosc
November 2014
Department of General Physics and Spectroscopy, Vilnius University, Sauletekio 9-3, LT-10222 Vilnius, Lithuania. Electronic address:
NMR relaxation processes of anions were studied in two neat imidazolium-based room temperature ionic liquids (RTILs) 1-decyl-3-methyl-imidazolium bromide- and chloride. The spin-lattice and spin-spin relaxations of 81Br and 35Cl nuclei were found to be extremely fast due to very strong quadrupolar interactions. The determined relaxation rates are comparable with those observed in the solids or in some critical organic solute/water/salt systems.
View Article and Find Full Text PDFA combined experimental and quantum chemistry study of selenium chemical shift tensors.
J Phys Chem A
December 2006
Department of Chemistry, Gunning/Lemieux Chemistry Centre, University of Alberta, Edmonton, AB, T6G 2G2 Canada.
A comprehensive investigation of selenium chemical shift tensors is presented. Experimentally determined chemical shift tensors were obtained from solid-state 77Se NMR spectra for several organic, organometallic, or inorganic selenium-containing compounds. The first reported indirect spin-spin coupling between selenium and chlorine is observed for Ph(2)SeCl(2) where 1J(77Se,35Cl)iso is 110 Hz.
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