Determination of Binding Constants of Hydrogen-Bonded Complexes by ITC, NMR CIS, and NMR Diffusion Experiments

2011 ◽  
Vol 2011 (11) ◽  
pp. 2066-2074 ◽  
Author(s):  
Christiane Dethlefs ◽  
Jens Eckelmann ◽  
Hauke Kobarg ◽  
Thomas Weyrich ◽  
Stefan Brammer ◽  
...  
Keyword(s):  
Binding Constants ◽  
Nmr Diffusion ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Calorimetric Determination of the Equilibrium Constant and the Heat of Formation of Hydrogen Bonded Complexes

Nature ◽  
1968 ◽  
Vol 218 (5140) ◽  
pp. 461-462 ◽  
Author(s):  
D. NEERINCK ◽  
A. VAN AUDENHAEGE ◽  
L. LAMBERTS ◽  
P. HUYSKENS
Keyword(s):  
Equilibrium Constant ◽  
Heat Of Formation ◽  
Calorimetric Determination ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Bonding topology, hydrogen bond strength, and vibrational chemical shifts on hetero-ring hydrogen-bonded complexes — Theoretical insights revisited

2012 ◽  
Vol 90 (4) ◽  
pp. 368-375 ◽  
Author(s):  
Boaz G. Oliveira ◽  
Regiane C. M. U. Araújo
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Interaction Strength ◽  
Hydrogen Bond Strength ◽  
Electronic Densities ◽  
Bonded Complexes ◽  
Hydrogen Bonded

This work presents a theoretical study about the interaction strength of the hydrogen-bonded complexes C2H4O···HF, C3H6O···HF, C2H4O···HCF3, and C3H6O···HCF3 at the B3LYP/6–311++G(d,p) level. The structures, hydrogen bond energies, charge transfers, and dipole moments of these complexes were analyzed in accordance with routine spectroscopy events, such as the red- and blue-shifts on the stretch frequencies of the proton donors (HF and HCF3). The ChelpG atomic charges were used to quantify the charge-transfer fluxes from electron donor (O) towards to acceptors (HF or HCF3). Moreover, the topological calculations on the basis of the quantum theory of atoms in molecules (QTAIM) approach were also used to unveil the hydrogen bond strength (O···H), mainly in the determination of their electronic densities and Laplacian shapes.

scholarly journals Accurate thermodynamic properties of gas phase hydrogen bonded complexes

2016 ◽  
Vol 18 (34) ◽  
pp. 23831-23839 ◽  
Author(s):  
Anne S. Hansen ◽  
Zeina Maroun ◽  
Kasper Mackeprang ◽  
Benjamin N. Frandsen ◽  
Henrik G. Kjaergaard
Keyword(s):  
Complex Formation ◽  
Thermodynamic Properties ◽  
Equilibrium Constant ◽  
Gas Phase ◽  
Accurate Determination ◽  
Enthalpy Of Complex Formation ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The increase in temperature causes a decrease in equilibrium constant, which makes accurate determination of the enthalpy of complex formation possible.

Determination of Enzyme or Binding Constants Using Generalized Linear Models, with Particular Reference to Michaelis–Menten Models

1989 ◽  
Vol 78 (5) ◽  
pp. 413-416
Author(s):  
Gerald Van Belle ◽  
Sue Leurgans ◽  
Pat Friel ◽  
Sunwei Guo ◽  
Mark Yerby
Keyword(s):  
Generalized Linear Models ◽  
Linear Models ◽  
Binding Constants

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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