ChemInform Abstract: NMR Properties of Nuclei

ChemInform ◽  
2010 ◽  
Vol 22 (28) ◽  
pp. no-no
Author(s):  
K. HALLENGA ◽  
A. I. POPOV
Keyword(s):  
Properties Of Nuclei ◽  
Nmr Properties

scholarly journals NMR Properties of the Cyanide Anion, a Quasisymmetric Two-Faced Hydrogen Bonding Acceptor

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1298
Author(s):  
Ilya G. Shenderovich ◽  
Gleb S. Denisov
Keyword(s):  
Hydrogen Bonding ◽  
Experimental Studies ◽  
Polarizable Continuum Model ◽  
Coupling Constants ◽  
Scalar Coupling ◽  
Cyanide Anion ◽  
Molecular Systems ◽  
Polarizable Continuum ◽  
Chemical Shieldings ◽  
Nmr Properties

The isotopically enriched cyanide anion, (13C≡15N)−, has a great potential as the NMR probe of non-covalent interactions. However, hydrogen cyanide is highly toxic and can decompose explosively. It is therefore desirable to be able to theoretically estimate any valuable results of certain experiments in advance in order to carry out experimental studies only for the most suitable molecular systems. We report the effect of hydrogen bonding on NMR properties of 15N≡13CH···X and 13C≡15NH···X hydrogen bonding complexes in solution, where X = 19F, 15N, and O=31P, calculated at the ωB97XD/def2tzvp and the polarizable continuum model (PCM) approximations. In many cases, the isotropic 13C and 15N chemical shieldings of the cyanide anion are not the most informative NMR properties of such complexes. Instead, the anisotropy of these chemical shieldings and the values of scalar coupling constants, including those across hydrogen bonds, can be used to characterize the geometry of such complexes in solids and solutions. 1J(15N13C) strongly correlates with the length of the N≡C bond.

TABLE OF GROUND STATE PROPERTIES OF NUCLEI IN THE RMF MODEL

2013 ◽  
Vol 28 (16) ◽  
pp. 1350068 ◽  
Author(s):  
TUNCAY BAYRAM ◽  
A. HAKAN YILMAZ
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Properties Of Nuclei ◽  
Relativistic Mean Field ◽  
Ground State Properties ◽  
Pairing Correlations ◽  
Ground State Energies ◽  
Rmf Model

The ground state energies, sizes and deformations of 1897 even–even nuclei with 10≤Z ≤110 have been carried out by using the Relativistic Mean Field (RMF) model. In the present calculations, the nonlinear RMF force NL3* recent refitted version of the NL3 force has been used. The BCS (Bardeen–Cooper–Schrieffer) formalism with constant gap approximation has been taken into account for pairing correlations. The predictions of RMF model for the ground state properties of some nuclei have been discussed in detail.

Attacking Boron Nucleophiles:  NMR Properties of Five-Membered Diazaborole Rings

2007 ◽  
Vol 111 (3) ◽  
pp. 419-421 ◽  
Author(s):  
Janet E. Del Bene ◽  
José Elguero ◽  
Ibon Alkorta ◽  
Manuel Yáñez ◽  
Otilia Mó
Keyword(s):  
Nmr Properties
Sign in / Sign up

Export Citation Format

Share Document