A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.
نویسندگان
چکیده
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has also been applied to the silicophosphate, Si(5)O(PO(4))(6), giving (31)P-(29)Si-couplings which are in excellent agreement with experiment.
منابع مشابه
Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation.
We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against...
متن کامل6 SCIENTIFIC HIGHLIGHT OF THE MONTH : ” First principles calculation of Solid - State NMR parameters ” First principles calculation of Solid - State NMR parameters
The past decade has seen significant advances in the technique of nuclear magnetic resonance as applied to condensed phase systems. This progress has been driven by the development of sophisticated radio-frequency pulse sequences to manipulate nuclear spins, and by the availability of high-field spectrometers. During this period it has become possible to predict the major NMR observables using ...
متن کاملDetection and Use of Small J Couplings in Solid State Nmr Experiments
Over the years, solid-state nuclear magnetic resonance (NMR) spectroscopy has become an important tool for materials science, with its local point of view that is highly complementary to the structural information provided by diffraction techniques, electron microscopy, and molecular modeling for example. As compared to other interactions that determine the spectral expression of the local stru...
متن کاملProbing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of Si–O–Si scalar couplingsw
Subtle structural details of siliceous zeolites are probed by using two-bond scalar (J) coupling constants to characterize covalently bonded Si–O–Si site pairs and local framework order. Solid-state two-dimensional (2D) Si{Si} NMR measurements and first-principles calculations of J(Si–O–Si) couplings shed insights on both the local structures of siliceous zeolites Sigma-2 and ZSM-12, as well as...
متن کاملComputational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor
Now a day study on boron nitrid nanotubes are in considerable attetion due to their unique properties in different field of science. In this letter, after final optimization, thermodynamic properties analysis, stabilities, electronic structure and nuclear magnetic resonance parameters including σ isotropic and σ anisotropic tensors and asymmetric parameters of 15N and 11B nuclei are calculated....
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- The Journal of chemical physics
دوره 127 20 شماره
صفحات -
تاریخ انتشار 2007