Solid-State Phase Transition of Agomelatine–Phosphoric Acid Molecular Complexes along the Salt–Cocrystal Continuum: Ab Initio Powder X-ray Diffraction Structure Determination and DFT-D2 Analysis

2020 ◽  
Vol 20 (12) ◽  
pp. 7647-7657
Author(s):  
Raja Sekhar Voguri ◽  
Santosh Ranga ◽  
Archan Dey ◽  
Subhas Ghosal
Keyword(s):  
Phase Transition ◽  
Solid State ◽  
Phosphoric Acid ◽  
Ab Initio ◽  
Structure Determination ◽  
Molecular Complexes ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Structure

Characterization of some mesogenic alkyl 1-thioglycosides

2002 ◽  
Vol 80 (8) ◽  
pp. 1162-1165 ◽  
Author(s):  
B Henrissat ◽  
G K Hamer ◽  
M G Taylor ◽  
R H Marchessault
Keyword(s):  
Phase Transition ◽  
Liquid Crystal ◽  
Solid State ◽  
Solid State Nmr ◽  
Liquid Crystalline ◽  
Liquid Crystal Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Liquid Crystalline Phases

A series of dodecyl 1-thio-β-D-glycosides has been synthesized and characterized (DSC, NMR, CP MAS, X-ray diffraction) as possible new marking materials with liquid-crystalline properties. These compounds undergo solid to liquid crystal phase transitions at various temperatures, which depend on the nature of the carbohydrate part of the structure. Their liquid-crystalline phases show extreme shear thinning behaviour.Key words: liquid crystal, powder X-ray diffraction, phase transition, thioglycoside, solid-state NMR, marking material

Ab initio structure determination of anhydrous sodium alendronate from laboratory powder X-ray diffraction data

2009 ◽  
Vol 98 (6) ◽  
pp. 2113-2121 ◽  
Author(s):  
Minakshi Asnani ◽  
K. Vyas ◽  
Apurba Bhattacharya ◽  
Surya Devarakonda ◽  
Santu Chakraborty ◽  
...  
Keyword(s):  
Ab Initio ◽  
Diffraction Data ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ab Initio Structure

scholarly journals Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids

2013 ◽  
Vol 117 (23) ◽  
pp. 12258-12265 ◽  
Author(s):  
Dmytro V. Dudenko ◽  
P. Andrew Williams ◽  
Colan E. Hughes ◽  
Oleg N. Antzutkin ◽  
Sitaram P. Velaga ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Molecular Solids ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

scholarly journals Synthesis of Silver (I) Complexes of Iminoalkyl Functionalised -Heterocyclic Carbenes

2010 ◽  
Vol 2010 ◽  
pp. 1-5 ◽  
Author(s):  
Neil A. Williams ◽  
Mahboub Merzouk ◽  
Peter B. Hitchcock
Keyword(s):  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Good Yield ◽  
Heterocyclic Carbenes ◽  
Silver Bromide ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Structure ◽  
Monodentate Coordination

A range of silver iminoalkyl imidazol-2-ylidene complexes have been isolated in good yield (50%–85%) and characterised by and NMR spectroscopy. A single crystal X-ray diffraction structure determination of 1--(benzylhydrylidene-amino)-ethyl-benzyl imidazol-2-ylidene silver bromide indicated monodentate coordination of the ligand.

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

ChemInform Abstract: A Solid-State NMR, X-Ray Diffraction, and ab initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters.

ChemInform ◽  
2008 ◽  
Vol 39 (26) ◽  
Author(s):  
Todd M. Alam ◽  
Jacalyn S. Clawson ◽  
Francois Bonhomme ◽  
Steven G. Thoma ◽  
Mark A. Rodriguez ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray
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