• Keine Ergebnisse gefunden

Spin-Spin Coupling Constants

N/A
N/A
Info
Herunterladen
Protected

Academic year: 2022

Aktie "Spin-Spin Coupling Constants"

Copied!
1
0
0

Wird geladen.... (Jetzt Volltext ansehen)

Jetzt herunterladen ( 1 Seite )

Volltext

(1)

Spin-Spin Coupling Constants

1

J (

15

N,

11

B) in Boron-Nitrogen Compounds. Experimental Data and DFT Calculations

Bernd Wrackmeyer and Oleg L. Tok

Anorganische Chemie II, Universit¨at Bayreuth, D-95440 Bayreuth, Germany Reprint requests to Prof. Dr. B. Wrackmeyer. E-mail: b.wrack@uni-bayreuth.de Z. Naturforsch.2007,62b,220 – 224; received October 10, 2006

Boron-nitrogen compounds were studied with respect to indirect nuclear15N-11B spin-spin cou- pling (1J(15N,11B)). Some new experimental data were determined for aminoboranes and tetra-N- pyrrolylborate, and a variety of compounds with B-N single, double and triple bonds were examined using DFT methods for the calculation of1J(15N,11B) at the B3LYP/6-311+G(d,p) level of theory.

The calculations predict magnitude and sign of1J(15N,11B) reasonably well, and the Fermi contact term was found to be dominant. A positive sign of1J(15N,11B) was calculated in the case of 1-aza- closo-dodecaborane(12), in contrast to all other compounds studied.

Key words:15N NMR,11B NMR, Boron-Nitrogen Compounds, Coupling Constants, DFT Calculations

Referenzen

Jetzt herunterladen ( PDF - 1 Seite - 27.27 KB )

ÄHNLICHE DOKUMENTE

Triple Spin Interaction and Entanglement

Hardy, Quantum Mechanics using Computer Algebra, second edition, World Scientific,

-indate: Spin-Spin Coupling Constants

The small line widths of the 69/71 Ga NMR signals of solutions containing 1Ga with a large excess of pyridine suggest the presence of solvent-separated ion pairs and almost

Influence of C-Doping on the B-11 and N-14 Quadrupole Coupling Constants in Boron-Nitride Nanotubes: A DFT Study

The calculated C Q values for both optimized BNNT systems, raw and C-doped, reveal different electrostatic environments in the mentioned systems. It was also demonstrated that the

Spin-Spin Coupling Constants

The compar- ison with experimental data indicates that the perfor- mance of the calculations is reasonably good, as has been shown for various other coupling constants in- volving

Spin-Spin Coupling Constants. Experimental Data and Density Functional Theory (DFT) Calculations

The structure of the latter is found as a minimum at the B3LYP/6-311+G(d,p) level as shown in Scheme 3 with close to parallel orientations of the axial C(2,6)-H bonds relative to

The structures of all of the compounds were determined by spectroscopic techniques and chemical studies

Silica gel column chromatography of the EtOAc extract afforded compounds 1,4,5 while the n-hexane extract provided compounds 2, 3, 6 and 7.. Compound 1 was obtained as

Indirect Nuclear Spin-Spin Coupling Constants

Indirect Nuclear Spin-Spin Coupling Constants 1 J( 17 O, 13 C) in Derivatives of Carbon Dioxide and Carbon Monoxide – Density Functional Theory (DFT) Calculations..

Indirect Nuclear Spin-Spin Coupling Constants J( O, C) in Derivatives of Carbon Dioxide and Carbon Monoxide – Density Functional Theory (DFT) Calculations

that lone pairs of electrons at one of the nuclei in one-bond scalar nuclear spin-spin coupling may cause the Fermi contact term to change its sign from pos- itive to negative (for