N-oxide Derivatives: Car–Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds

2018 ◽  
Vol 122 (32) ◽  
pp. 6605-6614
Author(s):  
Jarosław J. Panek ◽  
Aneta Jezierska
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Intramolecular Hydrogen Bonds ◽  
Localization Function ◽  
Function Study ◽  
Intramolecular Hydrogen

scholarly journals Molecular dynamics of (Z)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone oxime and (E)-2-hydroxy-5-methylacetophenone thiosemicarbazone in solution studied by NMR spectroscopy

2012 ◽  
Vol 10 (1) ◽  
pp. 241-247 ◽  
Author(s):  
Ibrahim Mamedov ◽  
Uwe Eichhoff ◽  
Abel Maharramov ◽  
Musa Bayramov ◽  
Yegana Mamedova
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Rotational Barrier ◽  
Intramolecular Hydrogen Bonds ◽  
Barrier Energy ◽  
Intramolecular Hydrogen

AbstractThe formation of hydrogen bonds and the molecular dynamics for molecules (Z)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone oxime and (E)-2-hydroxy-5-methylacetophenone thiosemicarbazone, (E)-4-bromoacetophenone thiosemicarbazone have been investigated in solution using NMR. The results confirm the formation of different O-H…O type intramolecular hydrogen bonds in the oxime molecule. The rotational barrier energy and energy of intramolecular hydrogen bonds have been determined.

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