scholarly journals Thermochemical unification of molecular descriptors to predict radical hydrogen abstraction with low computational cost

2020 ◽  
Vol 22 (40) ◽  
pp. 23215-23225
Author(s):  
Tom M. Nolte ◽  
Thomas Nauser ◽  
Lorenz Gubler ◽  
A. Jan Hendriks ◽  
Willie J. G. M. Peijnenburg
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Quantum Chemical ◽  
Molecular Descriptors ◽  
Hydrogen Abstraction ◽  
Computational Cost ◽  
Accurate Prediction ◽  
Quantum Chemical Descriptors ◽  
Chemical Descriptors ◽  
Low Computational Cost

Parametrization of transition-state effects via cheap quantum-chemical descriptors allows fast and accurate prediction of hydrogen abstraction rate constants.

Reactivity of fullerenes. Quantum-chemical descriptors versus curvature

1995 ◽  
Vol 338 (1-3) ◽  
pp. 293-301 ◽  
Author(s):  
K. Choho ◽  
W. Langenaeker ◽  
G. Van De Woude ◽  
P. Geerlings
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Descriptors ◽  
Chemical Descriptors

scholarly journals A QUANTUM-CHEMICAL DESCRIPTORS OF CARBONIC ANHYDRASE CA(I) INHIBITION BY AROMATIC SULFONYL AMIDES

2020 ◽  
Vol 2 (29(56)) ◽  
pp. 27-30
Author(s):  
E.N. Krylov ◽  
L.V. Virzum ◽  
I.D. Kryukova
Keyword(s):  
Nitrogen Atom ◽  
Carbonic Anhydrase ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Descriptors ◽  
Carbonic Anhydrase Inhibition ◽  
Chemical Descriptors ◽  
Quantum Parameters

The quantum parameters of aromatic sulfonylamides are determined to describe their interaction with carbonic anhydrase at the theory level M06/6-311 ++G**(SMD). The molecular electrostatic potential on the nitrogen atom in sulfamides and Hirschfeld charge on this atom have been found to appear to be adequate and determinative descriptors of carbonic anhydrase inhibition.

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