scholarly journals Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach

2006 ◽  
Vol 110 (45) ◽  
pp. 12519-12523 ◽  
Author(s):  
Milind M. Deshmukh ◽  
Shridhar R. Gadre ◽  
Libero J. Bartolotti
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Intramolecular Hydrogen ◽  
Molecular Tailoring

scholarly journals Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach

2007 ◽  
Vol 111 (42) ◽  
pp. 10885-10885 ◽  
Author(s):  
Milind M. Deshmukh ◽  
Shridhar R. Gadre ◽  
Libero J. Bartolotti
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Intramolecular Hydrogen ◽  
Molecular Tailoring

Estimating the energy of intramolecular hydrogen bonds from1H NMR and QTAIM calculations

2016 ◽  
Vol 14 (47) ◽  
pp. 11199-11211 ◽  
Author(s):  
Andrei V. Afonin ◽  
Alexander V. Vashchenko ◽  
Mark V. Sigalov
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Critical Point ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Bond Critical Point ◽  
Hydrogen Bond Energy ◽  
H Nmr ◽  
Nmr Data ◽  
Intramolecular Hydrogen

Novel equations have been derived for the assessment of the E intramolecular hydrogen bond energy based on the experimental1H NMR data and the calculated QTAIM topologicalVandρparameters of the hydrogen bond critical point.

scholarly journals Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions

Crystals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 5
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Intermolecular Hydrogen Bonds ◽  
Hydrogen Bond Energy ◽  
Intramolecular Hydrogen

The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level. This method based on relationships found for related intermolecular hydrogen bonds is compared with other approaches which may be applied to estimate the intramolecular hydrogen bond energy. Particularly, methods based on the comparison of the system that contains the intramolecular hydrogen bond compared with corresponding conformations where such interaction does not occur are discussed. The function-based energy decomposition analysis, FB-EDA, of the intramolecular hydrogen bonds is also proposed here.

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