A Theoretical Case Study of Substituent Effects and Microsolvation on the Binding Specificity of Crown Ethers

1997 ◽  
Vol 101 (39) ◽  
pp. 7292-7298 ◽  
Author(s):  
David Feller ◽  
Mark A. Thompson ◽  
Rick A. Kendall
Keyword(s):  
Crown Ethers ◽  
Substituent Effects ◽  
Binding Specificity

Electrostatic Insights into the Molecular Hydration Process: A Case Study of Crown Ethers†

1998 ◽  
Vol 102 (49) ◽  
pp. 9987-9992 ◽  
Author(s):  
Subhash S. Pingale ◽  
Shridhar R. Gadre ◽  
Libero J. Bartolotti
Keyword(s):  
Crown Ethers ◽  
Hydration Process

Caveat Regarding the Use of Substituent Parameters in Statistical Analyses of Molecular Properties. II. Case Study : 13 N.M.R. of 2-Substituted Pyridines and Monosubstituted Benzenes

1989 ◽  
Vol 42 (9) ◽  
pp. 1493 ◽  
Author(s):  
IB Cook
Keyword(s):  
Quantitative Analysis ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Bond Polarity ◽  
Bond Polarizability ◽  
Substituted Pyridines ◽  
Monosubstituted Benzenes ◽  
High Degree ◽  
Benzene Series

Carbon-13 n.m.r. substituent chemical shifts of equivalent positions on monosubstituted benzenes and 2-substituted pyridines are analysed by multiple linear regression on combinations of a field, resonance, electronegativity and three polarizability parameters. The ortho and meta positions of the 2-pyridine and benzene series are poorly described by σF and σR parameters, but a much improved fit is obtained when σx and/or a bond polarizability parameter σ α,(C-X) are included. The mechanism of shift formation differs markedly between the two systems when the C2, C4 and C6 positions on pyridine are compared with the geometrically equivalent positions on benzenes. Owing to the high degree of interdependence between the four substituent effects, quantitative analysis proved to be impossible. However, use of subsets of substituents with three of the four parameters approximately orthogonal enabled the mechanism to be deduced in most cases. It is postulated that the differences between the pyridine and benzene systems arises from perturbation of the C-N bond polarity. A mechanism to explain the results is presented.

scholarly journals Synthesis of new aza- and thia-crown ethers and their metal ion templates synthesis as model case study

ARKIVOC ◽  
2014 ◽  
Vol 2014 (4) ◽  
pp. 242-251 ◽  
Author(s):  
Mahmood Kamali ◽  
Abbas Shockravi ◽  
Reza Mohtasham ◽  
Somayeh Pahlavan Moghanlo
Keyword(s):  
Crown Ethers ◽  
Metal Ion ◽  
Model Case

scholarly journals The trans/cis photoisomerization in hydrogen bonded complexes with stability controlled by substituent effects: 3-(6-aminopyridin-3-yl)acrylate case study

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23698-23710 ◽  
Author(s):  
Adam Kwiatkowski ◽  
Beata Jędrzejewska ◽  
Marek Józefowicz ◽  
Izabela Grela ◽  
Borys Ośmiałowski
Keyword(s):  
Acrylic Acid ◽  
Substituent Effects ◽  
Nmr Titration ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The association of aminopyridine-based acrylic acid and its salt was studied by NMR titration experiments.

Substituent effects on complexation and extraction of alkali metals with chromogenic crown ethers

1982 ◽  
Vol 139 ◽  
pp. 307-313 ◽  
Author(s):  
B.P. Bubnis ◽  
J.L. Steger ◽  
Y.P. Wu ◽  
L.A. Meyers ◽  
G.E. Pacey
Keyword(s):  
Crown Ethers ◽  
Alkali Metals ◽  
Substituent Effects
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