15N NMR Spectroscopy, X-ray and Neutron Diffraction, Quantum-Chemical Calculations, and UV/vis-Spectrophotometric Titrations as Complementary Techniques for the Analysis of Pyridine-Supported Bicyclic Guanidine Superbases

2016 ◽  
Vol 81 (17) ◽  
pp. 7612-7625 ◽  
Author(s):  
Ryan J. Schwamm ◽  
Robert Vianello ◽  
Aleksandra Maršavelski ◽  
M. Ángeles García ◽  
Rosa M. Claramunt ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Neutron Diffraction ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
15N Nmr ◽  
X Ray ◽  
15N Nmr Spectroscopy ◽  
Spectrophotometric Titrations ◽  
Complementary Techniques

scholarly journals 6,6′-Dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane): synthesis and investigation of molecular structure by quantum-chemical calculations, NMR spectroscopy and X-ray diffraction analysis

2021 ◽  
Author(s):  
Inna Nikolaevna Kolesnikova ◽  
Vladimir Vladimirovich Kuznetsov ◽  
Alexander Sergeevich Goloveshkin ◽  
Nikolai Andreevich Chegodaev ◽  
Nina Nikolaevna Makhova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nmr Spectroscopy ◽  
Diffraction Analysis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Use of 15N NMR spectroscopy to probe covalency in a thorium nitride

2019 ◽  
Vol 10 (26) ◽  
pp. 6431-6436 ◽  
Author(s):  
Selena L. Staun ◽  
Dumitru-Claudiu Sergentu ◽  
Guang Wu ◽  
Jochen Autschbach ◽  
Trevor W. Hayton
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
15N Nmr ◽  
X Ray ◽  
X Ray Crystallography ◽  
15N Nmr Spectroscopy

The first isolable molecular thorium nitride, [(NR2)3Th(μ-N)Th(NR2)3]−, was synthesized by reaction of [Th{N(R)(SiMe2)CH2}(NR2)2] with NaNH2 and characterized by X-ray crystallography, 15N NMR spectroscopy, and DFT calculations.

Hungry for charge – how a beryllium scorpionate complex “eats” a weakly coordinating anion

2020 ◽  
Vol 75 (5) ◽  
pp. 503-508
Author(s):  
Dominik Naglav-Hansen ◽  
Kevin Dzialkowski ◽  
Briac Tobey ◽  
Christoph Wölper ◽  
Georg Jansen ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray Diffraction ◽  
X Ray ◽  
Multinuclear Nmr Spectroscopy ◽  
Weakly Coordinating ◽  
Weakly Coordinating Anion ◽  
Heteroleptic Complex

AbstractWe present the reaction of a tris(pyrazolyl) beryllium scorpionate (TpBe) complex with a weakly coordinating anion (WCA), which yields the heteroleptic complex TpBeOC(CF3)31 (TpBeORF). The product 1 has been characterized by multinuclear NMR spectroscopy (1H, 9Be, 13C) and single-crystal X-ray diffraction (scXRD). Quantum chemical calculations (DFT, NPA, LOL) were performed to study the bonding nature in 1.

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