Journal ArticleDOI
Nuclear quadrupole resonance in inorganic chemistry
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This article is published in Coordination Chemistry Reviews.The article was published on 1987-12-01. It has received 45 citations till now. The article focuses on the topics: Electron nuclear double resonance & Nuclear quadrupole resonance.read more
Citations
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Journal ArticleDOI
Recent advances in wave function-based methods of molecular-property calculations.
TL;DR: Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Trygve Helgaker, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen, and Kenneth Ruud.
Journal ArticleDOI
Solid-state NMR spectroscopy of the quadrupolar halogens: chlorine-35/37, bromine-79/81, and iodine-127.
David L. Bryce,Gregory D. Sward +1 more
TL;DR: A thorough review of 35/37Cl, 79/81Br, and 127I solid‐state nuclear magnetic resonance (SSNMR) data is presented, and a recent notable increase in the number of applications of solid‐ state quadrupolar halogen NMR, particularly 35Cl NMR is indicated as high magnetic fields have become more widely available to solid-state NMR spectroscopists.
Book ChapterDOI
The structure and reactivity of arsenic compounds: Biological activity and drug design
TL;DR: There appear to be no crystal structures of As-containing peptides or proteins, and the inhibition of thiol-enzymes by As(III), although widely quoted, is poorly understood.
Journal ArticleDOI
Secondary interactions in decachloro-closo-decaborates R2[B10Cl10] (R=Et3NH+, Ph4P+, and [Ag(NH3)2]+): 35Cl NQR, PW-DFT, and X-ray studies
E. A. Kravchenko,A. A. Gippius,A. A. Gippius,Alexander A. Korlyukov,Alexander A. Korlyukov,Anna V. Vologzhanina,Varvara V. Avdeeva,Elena A. Malinina,E.O. Ulitin,Nikolay T. Kuznetsov +9 more
TL;DR: The 35Cl NQR data supported by analysis of calculated electron density functions within the framework of Bader's Quantum Theory of Atoms in Molecules (QTAIM) showed that both cation and solvent molecules take part in N−H…Cl and C−H..Cl bonding as strong as 2.5 and 2.1, respectively as discussed by the authors.
Journal ArticleDOI
The Lewis acidity scale of boron trihalides. An Ab initio study
Vicenç Branchadell,Antonio Oliva +1 more
TL;DR: An ab initio theoretical study of BF3, BCl3 and BBr3 has been carried out at different levels of calculation in order to interpret the experimental Lewis acidity scale of these molecules as discussed by the authors.
References
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Journal ArticleDOI
Determination of Electronic Structure of Molecules from Nuclear Quadrupole Effects
TL;DR: In this article, it was shown that this variation of electric field is usually simply related to the molecular electronic structure, being primarily dependent on the way in which valence electrons fill the lowest energy p-type orbits.
Journal ArticleDOI
Envelope Modulation in Spin-Echo Experiments
TL;DR: In this paper, expressions for the envelope-modulation effect in spin-echo experiments of the two-and three-pulse type were obtained by partitioning the matrices which describe the evolution of the quantized system.
Journal ArticleDOI
Zur Theorie der Spin-Gitterrelaxation in Molekülkristallen
TL;DR: In this article, the theory of Spin-Gitterrelaxation in Molekulkristallen with Quadrupolkopplung is investigated. Butler et al. present an experimental and theoretisch ermittelten Grenzen fur die spin-gitter-relaxationszeitt 1.
Journal ArticleDOI
On Nuclear Quadrupole Moments
R. Sternheimer,R. Sternheimer +1 more
TL;DR: In this paper, the Schroedinger equation for the perturbed core wave functions for Li, Al, and Cl was used to calculate the correction to nuclear quadrupole moments on account of the quadrupoles induced in the electron shells.
Journal ArticleDOI
Structural phase transformation in K 2 Se O 4
TL;DR: In this paper, the authors used a Landau-type expansion of the free energy in which a term proportional to (1, 3, 0, 0) tends to zero.