The co-ordination of small molecules by manganese(II) phosphine complexes. Part 3. The dependence on the nature of the halogen in [MnX2(PR3)](X = Cl, Br, or I; R3= PhMe2, PhEt2, PhPrn 2, PhBun 2, PhBui 3, Prn 3, Bun 3, or Ph3) on adduct formation with sulphur dioxide in the solid state and in tetrahydrofuran solution

1985 ◽  
pp. 2661 ◽  
Author(s):  
David S. Barratt ◽  
Christopher G. Benson ◽  
George A. Gott ◽  
Charles A. McAuliffe ◽  
S. Peter Tanner
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Sulphur Dioxide ◽  
Adduct Formation ◽  
Phosphine Complexes ◽  
Tetrahydrofuran Solution

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

2019 ◽  
Author(s):  
Sayan Mondal ◽  
Gary Tresadern ◽  
Jeremy Greenwood ◽  
Byungchan Kim ◽  
Joe Kaus ◽  
...  
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Three Dimensional ◽  
Aqueous Solubility ◽  
Computational Approach ◽  
Free Energy Perturbation ◽  
Perturbation Approach ◽  
Energy Perturbation ◽  
State Form ◽  
Good Agreement

<p>Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubility optimization cannot be successfully pursued by indiscriminate increases in polarity, which would likely reduce permeability and potency. Moreover, increasing polarity may not even improve solubility itself in many cases, if it stabilizes the solid-state form. Here we present a novel physics-based approach to predict the solubility of small molecules, that takes into account three-dimensional solid-state characteristics in addition to polarity. The calculated solubilities are in good agreement with experimental solubilities taken both from the literature as well as from several active pharmaceutical discovery projects. This computational approach enables strategies to optimize solubility by disrupting the three-dimensional solid-state packing of novel chemical matter, illustrated here for an active medicinal chemistry campaign.</p>

An electrical solid-state sulphur dioxide vapour sensor based on a polyvinyl alcohol formaldehyde composite

2017 ◽  
Vol 5 (11) ◽  
pp. 2871-2882 ◽  
Author(s):  
Sudesna Chakravarty ◽  
Arpan Datta ◽  
Neelotpal Sen Sarma
Keyword(s):  
Solid State ◽  
Polyvinyl Alcohol ◽  
Polymer Composite ◽  
Sulphur Dioxide ◽  
Gas Sensing ◽  
Sensor Material ◽  
Solid State Sensor ◽  
Coumarin 6

Polyvinyl alcohol-formaldehyde–coumarin 6 (PVFCOU) polymer composite as a novel solid-state sensor material for SO2 gas sensing.

A solid-state 31P NMR study of 1:1 silver–triphenylphosphine complexes — Interpretation of 1J(107,109Ag,31P) values,

2009 ◽  
Vol 87 (7) ◽  
pp. 1090-1101 ◽  
Author(s):  
Fu Chen ◽  
Se-Woung Oh ◽  
Roderick E. Wasylishen
Keyword(s):  
Solid State ◽  
Spin Coupling ◽  
Coupling Mechanism ◽  
P Values ◽  
X Ray Crystallography ◽  
Phosphine Complexes ◽  
Nmr Study ◽  
Fermi Contact ◽  
Spin Spin Coupling ◽  
Cp Mas Nmr

High-resolution solid-state 31P NMR spectroscopy was used to investigate a series of 1:1 silver–triphenylphosphine complexes, [Ph3PAgX]n, where X is a monovalent anion and n = 1, 2, 3, 4, or ∞. The 31P CP MAS NMR spectra reveal the number of distinct phosphorus sites in these complexes as well as the |1J(109Ag,31P)| values, which range from 401 ± 10 Hz (X = N3–) to 869 ± 10 Hz (X = SO3CF3–). The data obtained here and in earlier investigations indicate that |1J(109Ag,31P)| values for silver–tertiary phosphine complexes decrease as Ag–P bond lengths increase. This experimental conclusion is supported by DFT calculations, which also indicate that the Fermi-contact mechanism is the only important spin–spin coupling mechanism for 1J(109Ag,31P) in these complexes. In addition, the crystal structure of a silver–triphenylphosphine trifluoroacetate tetramer was determined using X-ray crystallography, and the structure of a silver–triphenylphosphine chloride tetramer was reinvestigated.

Solid-State 63Cu, 65Cu, and 31P NMR Spectroscopy of Photoluminescent Copper(I) Triazole Phosphine Complexes

2015 ◽  
Vol 119 (30) ◽  
pp. 8279-8293 ◽  
Author(s):  
Huaguang Yu ◽  
Xiuzhen Tan ◽  
Guy M. Bernard ◽  
Victor V. Terskikh ◽  
Jinglin Chen ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
31P Nmr ◽  
31P Nmr Spectroscopy ◽  
Phosphine Complexes

Adsorption of Small Molecules on Cu3(btc)2 and Cu3–xZnx(btc)2 Metal–Organic Frameworks (MOF) As Studied by Solid-State NMR

2013 ◽  
Vol 117 (15) ◽  
pp. 7703-7712 ◽  
Author(s):  
Farhana Gul-E-Noor ◽  
Matthias Mendt ◽  
Dieter Michel ◽  
Andreas Pöppl ◽  
Harald Krautscheid ◽  
...  
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Solid State Nmr ◽  
Metal Organic Frameworks ◽  
Metal Organic
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