Structure-Directing Effects in Zeolite Synthesis:  A Single-Crystal X-ray Diffraction,29Si MAS NMR, and Computational Study of the Competitive Formation of Siliceous Ferrierite and Dodecasil-3C (ZSM-39)

1996 ◽  
Vol 118 (10) ◽  
pp. 2427-2435 ◽  
Author(s):  
Scott J. Weigel ◽  
Jean-Christophe Gabriel ◽  
E. Guttierez Puebla ◽  
A. Monge Bravo ◽  
Neil J. Henson ◽  
...  
Keyword(s):  
Single Crystal ◽  
Computational Study ◽  
Mas Nmr ◽  
Zeolite Synthesis ◽  
29Si Mas Nmr ◽  
X Ray Diffraction ◽  
X Ray

A Synchrotron X-ray Diffraction, Neutron Diffraction, 29Si MAS-NMR, and Computational Study of the Siliceous Form of Zeolite Ferrierite

1994 ◽  
Vol 116 (26) ◽  
pp. 11849-11855 ◽  
Author(s):  
Russell E. Morris ◽  
Scott J. Weigel ◽  
Neil J. Henson ◽  
Lucy M. Bull ◽  
Michael T. Janicke ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Computational Study ◽  
Mas Nmr ◽  
29Si Mas Nmr ◽  
X Ray Diffraction ◽  
X Ray

Complexation of lead(II) with O,O′-dialkyldithiophosphate ligands: 31P and 13C CP/MAS NMR and single-crystal X-ray diffraction studies

2004 ◽  
Vol 357 (9) ◽  
pp. 2510-2518 ◽  
Author(s):  
Anna-Carin Larsson ◽  
Alexander V Ivanov ◽  
Oleg N Antzutkin ◽  
Andrey V Gerasimenko ◽  
Willis Forsling
Keyword(s):  
Single Crystal ◽  
Mas Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cp Mas Nmr ◽  
13C Cp Mas Nmr

Crystalline O,O′-di-sec-butyl and O,O′-diethyl dithiophosphate platinum(II) complexes: Synthesis, 13C and 31P CP/MAS NMR, single crystal X-ray diffraction studies and thermal behaviour

Polyhedron ◽  
2011 ◽  
Vol 30 (13) ◽  
pp. 2210-2217 ◽  
Author(s):  
Tatyana A. Rodina ◽  
Alexander V. Ivanov ◽  
Andrey V. Gerasimenko ◽  
Irina A. Lutsenko ◽  
Maxim A. Ivanov ◽  
...  
Keyword(s):  
Single Crystal ◽  
Thermal Behaviour ◽  
Mas Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cp Mas Nmr ◽  
Diethyl Dithiophosphate

scholarly journals Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil

2017 ◽  
Vol 73 (3) ◽  
pp. 149-156 ◽  
Author(s):  
Ann-Christin Pöppler ◽  
Emily K. Corlett ◽  
Harriet Pearce ◽  
Mark P. Seymour ◽  
Matthew Reid ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Chemical Shifts ◽  
Magic Angle Spinning ◽  
Mas Nmr ◽  
Double Quantum ◽  
Magic Angle ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nmr Crystallography

A single-crystal X-ray diffraction structure of a 1:1 cocrystal of two fungicides, namely dithianon (DI) and pyrimethanil (PM), is reported [systematic name: 5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile–4,6-dimethyl-N-phenylpyrimidin-2-amine (1/1), C14H4N2O2S2·C12H13N2]. Following an NMR crystallography approach, experimental solid-state magic angle spinning (MAS) NMR spectra are presented together with GIPAW (gauge-including projector augmented wave) calculations of NMR chemical shieldings. Specifically, experimental 1H and 13C chemical shifts are determined from two-dimensional 1H–13C MAS NMR correlation spectra recorded with short and longer contact times so as to probe one-bond C—H connectivities and longer-range C...H proximities, whereas H...H proximities are identified in a 1H double-quantum (DQ) MAS NMR spectrum. The performing of separate GIPAW calculations for the full periodic crystal structure and for isolated molecules allows the determination of the change in chemical shift upon going from an isolated molecule to the full crystal structure. For the 1H NMR chemical shifts, changes of 3.6 and 2.0 ppm correspond to intermolecular N—H...O and C—H...O hydrogen bonding, while changes of −2.7 and −1.5 ppm are due to ring current effects associated with C—H...π interactions. Even though there is a close intermolecular S...O distance of 3.10 Å, it is of note that the molecule-to-crystal chemical shifts for the involved sulfur or oxygen nuclei are small.

Rotation isomers of bis(diethyldithiocarbamato)zinc(II) adduct with pyridine, Zn(EDtc)2·Py: ESR, 13C and 15N CP/MAS NMR and single-crystal X-ray diffraction studies

Polyhedron ◽  
1999 ◽  
Vol 18 (15) ◽  
pp. 2069-2078 ◽  
Author(s):  
Alexander V. Ivanov ◽  
Valentina I. Mitrofanova ◽  
Mikael Kritikos ◽  
Oleg N. Antzutkin
Keyword(s):  
Single Crystal ◽  
Mas Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cp Mas Nmr
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