Coordination environments of B impurities in calcite and aragonite polymorphs: A 11B MAS NMR study Am. Mineral., 79 (1994), pp. 819-825 View in ScopusGoogle Scholar Stipp, 1998 S.L.S. Stipp Surface analytical techniques applied to calcite: evidence of solid-state diffusion and implications ...
All previous rules derived for understanding 11B NMR spectra of borane derivatives can be applied to realistically account for the corresponding shieldings. The correlated wavefunction for n = 5 and, to a lesser extent, for n = 10 seems to be decisive when trying to compute realistic shielding ...
The 11B NMR chemical shifts of 1 and 2 showed that they posses closo and pseudocloso structures, respectively. Compound 1 was found to be fluctional in solution at room temperature via rotation of the Ph substituent, but cooling below ca. 230 K arrested this process, presumably by locking ...
Part 72—NMR spectra and stereochemistry of 8,9,10,11,11a,11b,12,13-octahydro-7aH-quino [1,2-c][1,3]benzoxazines and perhydropyrido [1,2-c][1,3]benzoxazines. NMR chemical shifts of methylene group protons adjacent to a nitrogen atom. Magn. Reson. Chem., 31: 505–508. doi: ...
This document is part of Part 3 of Subvolume H 'Chemical Shifts and Coupling Constants for Phosphorus-31' of Landolt-Brnstein III/40 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.It contains Phosphorus-31 NMR data (chemical shift, coupling constant), structural diagram, and ...
MichaelGaussJurgenJournal of the American Chemical SocietyBuhl,M,J Gauss,M Hofmann,P.v.R.Schleyer. Decisive electron correlation effects on computed 13B and 13C NMR chemical shifts[A].Journal of the American Chemical Society,1993.12385-12390....
11B NMR Spectra of Boranes, Main-Group Heteroboranes, and Substituted Derivatives. Factors Influencing Chemical Shifts of Skeletal Atoms. Chem. Rev. 1992, 92, 325-362.Boron-11 NMR spectra of boranes, main-group heteroboranes, and substituted derivatives. Factors influencing chemical shifts of ...
chemical shift SCF level Xalpha approach organic molecules methyl methacrylate transition metal complexes photoionization chemical shifts/ A3120J Local density approximation (atoms and molecules) A3325D Chemical shifts (molecular NMR) A3365 Photoelectron spectra of molecules A3380E Autoionization, ...
Structure of nanoconfined LiBH4 from first principles 11B NMR chemical shifts calculationsLithium borohydrideDFT calculationsNMR GIPAW calculationsNanoconfinementModel of nanoconfined lithium borohydride is proposed.Nanoconfined LiBH4 consist of linear chains, linear ribbons and 3-dimensional chains.Model of ...
The linear relationship between the B–O–T angles and the 11B NMR chemical shifts reported previously for smaller angles in minerals is shown here to extend to the larger angles more typical within crystalline molecular sieves. In total, the correlation can be employed to investigate tetrahedrally...