Thermodynamic and kinetic studies on the Cu2+ coordination chemistry of a novel binucleating pyridinophane ligandElectronic supplementary information (ESI) available: Table S1: observed rate constants for the acid-promoted decomposition of Cu2+ complexes with ligand L. Table S2: observed rate constants for the acid-promoted decomposition of Cu2+ complexes with macrocycle L1. Fig. S1: Variation of some selected 13C chemical shifts as a function of pH. See http://www.rsc.org/suppdata/dt/b2/b209013a/

2003 ◽  
pp. 1186-1193 ◽  
Author(s):  
Pilar Díaz ◽  
Manuel García Basallote ◽  
Ma Angeles Máñez ◽  
Enrique García-España ◽  
Laura Gil ◽  
...  
Keyword(s):  
Coordination Chemistry ◽  
Rate Constants ◽  
Chemical Shifts ◽  
Kinetic Studies ◽  
Supplementary Information ◽  
13C Chemical Shifts

scholarly journals Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network

2021 ◽  
Author(s):  
Yanfei Guan ◽  
S. V. Shree Sowndarya ◽  
Liliana C. Gallegos ◽  
Peter C. St. John ◽  
Robert S. Paton
Keyword(s):  
Neural Network ◽  
Real Time ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Chemical Shifts ◽  
13C Chemical Shifts ◽  
Time Prediction ◽  
Nmr Data ◽  
Proton Chemical Shifts

From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.

Kinetic Studies on Antibody–Hapten Reactions. II. Reactions with Antibodies and their Polypeptide Chains

1973 ◽  
Vol 51 (10) ◽  
pp. 1355-1364 ◽  
Author(s):  
K. A. Kelly ◽  
A. H. Sehon ◽  
A. Froese
Keyword(s):  
Thin Layer ◽  
Rate Constant ◽  
Rate Constants ◽  
Kinetic Studies ◽  
Light Chains ◽  
Gel Chromatography ◽  
Equilibrium Studies ◽  
Polypeptide Chains

Kinetic and equilibrium studies were performed on the reactions of the hapten ε-dinitrophenyl-lysine with specific intact antibodies, reduced, alkylated, and polyalanylated antibodies, and reduced, alkylated, and polyalanylated γ-chains. No reaction was detected between the hapten and light chains. The γ-chains were found to have 0.5 combining sites per chain, and thin layer gel chromatography revealed that they existed as monomers. The rate constant of association for the reaction of γ-chains with hapten was found to be almost 1000 times lower than that for the corresponding reaction with the parent antibody. Differences in the rate constants of dissociation were much less pronounced. These results suggested that the combining site in the separated γ-chain had undergone a change in conformation.

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