Predicting13C NMR Spectra by DFT Calculations

2003 ◽  
Vol 107 (46) ◽  
pp. 9964-9973 ◽  
Author(s):  
Alessandro Bagno ◽  
Federico Rastrelli ◽  
Giacomo Saielli
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

2008 ◽  
Vol 46 (6) ◽  
pp. 518-524 ◽  
Author(s):  
Alessandro Bagno ◽  
Federico Rastrelli ◽  
Giacomo Saielli
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Uridine Monophosphate

31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

Insight into the factors influencing NMR parameters in crystalline materials from the KF–YF3binary system

2019 ◽  
Vol 48 (2) ◽  
pp. 587-601 ◽  
Author(s):  
Jamal Dabachi ◽  
Monique Body ◽  
Jens Dittmer ◽  
Aydar Rakhmatullin ◽  
Franck Fayon ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Crystalline Materials ◽  
Complex Fluoride ◽  
Nmr Parameters ◽  
Factors Influencing ◽  
System P ◽  
Insight Into

DFT calculations help to assign the19F,89Y and39K NMR spectra of complex fluoride materials, leading to insight into the factors influencing NMR parameters.

69/71Ga and 115In NMR Spectroscopy of Lithium Tetra(tert-butyl)gallate and -indate: Spin-Spin Coupling Constants 1J(69/71Ga,13C) and 1J(115In,13C)

2009 ◽  
Vol 64 (1) ◽  
pp. 41-46
Author(s):  
Bernd Wrackmeyer ◽  
Elena V. Klimkina
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Nmr Spectra ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Tert Butyl ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
First Time

The 13C, 69/71Ga and 115In NMR spectra of lithium tetra(tert-butyl)gallate and -indate were measured under various conditions. It proved possible to determine for the first time the coupling constants 1J(69/71Ga,13C) = 182 Hz/232 Hz and 1J(115In,13C) = 310±10 Hz for these metallates under conditions for solvent-separated ions. DFT calculations [B3LYP/6-311+G(d,p)] were carried out for organogallium compounds such as tri(tert-butyl)gallium, trimethylgallium and tetramethylgallate in order to predict and confirm coupling constants 1J(Ga,13C).

scholarly journals Dipolar addition to cyclic vinyl sulfones leading to dual conformation tricycles

2013 ◽  
Vol 9 ◽  
pp. 1419-1425 ◽  
Author(s):  
Steven S Y Wong ◽  
Michael G Brant ◽  
Christopher Barr ◽  
Allen G Oliver ◽  
Jeremy E Wulff
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Room Temperature ◽  
Synthetic Methodology ◽  
Nitrogen Center ◽  
Azomethine Imines ◽  
Nmr Methods

Dipolar addition of cyclic azomethine imines with cyclic vinyl sulfones gave rise to functionalized tricycles that exhibited fluxional behavior in solution at room temperature. The scope of the synthetic methodology was explored, and the origin of the fluxional behavior was probed by NMR methods together with DFT calculations. This behavior was ultimately attributed to stereochemical inversion at one of two nitrogen centers embedded in the tricyclic framework. Two tetracycles were also synthesized, and the degree of signal-broadening in the NMR spectra was found to depend on the presence of substitution next to the inverting nitrogen center.

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