scholarly journals Experimental 1H and 13C Solid-State NMR Signal Assignment of Paramagnetic Copper (II) 2-Pyrazine-Carboxylate Complex using Density Functional Theory Calculations

2021 ◽  
Vol 1819 (1) ◽  
pp. 012032
Author(s):  
Bhargava Hanumanta Patil ◽  
Pampa Peraje ◽  
Dinesh Naik ◽  
R Rajaramakrishna ◽  
Jens Dittmer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Signal Assignment ◽  
Carboxylate Complex ◽  
Nmr Signal Assignment

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

scholarly journals An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations

2014 ◽  
Vol 53 (18) ◽  
pp. 9581-9597 ◽  
Author(s):  
Christopher A. O’Keefe ◽  
Karen E. Johnston ◽  
Kiplangat Sutter ◽  
Jochen Autschbach ◽  
Régis Gauvin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory
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