A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide)

2020 ◽  
Vol 30 (5) ◽  
pp. 586-588
Author(s):  
Dmitrii Yu. Mladentsev ◽  
Gladis G. Zakirova ◽  
Zolfira Kh. Zakirova
Keyword(s):  
Diphenylphosphine Oxide ◽  
Binding Selectivity ◽  
Semiempirical Approach

scholarly journals Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2778
Author(s):  
Joseph R. Lane ◽  
Graham C. Saunders
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Phosphine Oxide ◽  
Density Functional ◽  
Lone Pair ◽  
Diphenylphosphine Oxide ◽  
Functional Theory ◽  
Weak Hydrogen Bonding ◽  
Independent Molecules ◽  
The Difference

The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (1) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tris(pentafluorophenyl)phosphine oxide (2) has a similar crystal structure, the P=O bond distances of the two independent molecules are identical. To investigate the reason for the difference, a density functional theory study was undertaken. Both structures comprise chains of molecules. The attraction between molecules of 1, which comprises lone pair–π, weak hydrogen bonding and C–H∙∙∙arene interactions, has energies of 70 and 71 kJ mol−1. The attraction between molecules of 2 comprises two lone pair–π interactions, and has energies of 99 and 100 kJ mol−1. There is weak hydrogen bonding between molecules of adjacent chains involving the oxygen atom of 1. For one molecule, this interaction is with a symmetry independent molecule, whereas for the other, it also occurs with a symmetry related molecule. This provides a reason for the difference in P=O distance. This interaction is not possible for 2, and so there is no difference between the P=O distances of 2.

Carboxylic acid based quinolines as liver X receptor modulators that have LXRβ receptor binding selectivity

2008 ◽  
Vol 18 (1) ◽  
pp. 54-59 ◽  
Author(s):  
Baihua Hu ◽  
Elaine Quinet ◽  
Rayomand Unwalla ◽  
Mike Collini ◽  
James Jetter ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Receptor Binding ◽  
Liver X Receptor ◽  
Binding Selectivity ◽  
Receptor Modulators

scholarly journals Directed evolution of a G protein-coupled receptor for expression, stability, and binding selectivity

2008 ◽  
Vol 105 (39) ◽  
pp. 14808-14813 ◽  
Author(s):  
C. A. Sarkar ◽  
I. Dodevski ◽  
M. Kenig ◽  
S. Dudli ◽  
A. Mohr ◽  
...  
Keyword(s):  
Directed Evolution ◽  
G Protein ◽  
Expression Stability ◽  
G Protein Coupled Receptor ◽  
Binding Selectivity ◽  
G Protein Coupled

Analogs of atriopeptin(103-125)amide having high binding selectivity

1989 ◽  
Vol 32 (5) ◽  
pp. 1094-1098 ◽  
Author(s):  
Kerry L. Spear ◽  
Monica S. Brown ◽  
Gillian M. Olins ◽  
Dennis R. Patton
Keyword(s):  
Binding Selectivity ◽  
High Binding
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