B3LYP and MP2 Calculations of the Enthalpies of Hydrogen-Bonded Complexes of Methanol with Neutral Bases and Anions:  Comparison with Experimental Data

2005 ◽  
Vol 109 (51) ◽  
pp. 11907-11913 ◽  
Author(s):  
Mawa Koné, ◽  
Bertrand Illien ◽  
Jérôme Graton ◽  
Christian Laurence
Keyword(s):  
Experimental Data ◽  
Mp2 Calculations ◽  
Comparison With Experimental Data ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds

2019 ◽  
Vol 21 (35) ◽  
pp. 18799-18810 ◽  
Author(s):  
Sönke Oswald ◽  
Martin A. Suhm
Keyword(s):  
Experimental Data ◽  
Hydrogen Bonds ◽  
Quantum Chemistry ◽  
Harmonic Approximation ◽  
Data Set ◽  
Benchmark Data ◽  
Small Set ◽  
Soft Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Experimental data for hydrogen-bonded complexes between a small set of test molecules are converted into a benchmark set for quantum chemistry predictions in the convenient harmonic approximation.

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).

Hydrogen‐Bonded Complexes of Star Polymers

2021 ◽  
pp. 2100097
Author(s):  
Aliaksei Aliakseyeu ◽  
Elena E. Dormidontova ◽  
Svetlana A. Sukhishvili
Keyword(s):  
Star Polymers ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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