Car–Parrinello and Path Integral Molecular Dynamics Study of the Proton Transfer in the Intramolecular Hydrogen Bonds in the Ketohydrazone–Azoenol System

2018 ◽  
Vol 122 (32) ◽  
pp. 7862-7873 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Path Integral ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen

scholarly journals Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics

2015 ◽  
Vol 51 (73) ◽  
pp. 13986-13989 ◽  
Author(s):  
M. Dračínský ◽  
L. Čechová ◽  
P. Hodgkinson ◽  
E. Procházková ◽  
Z. Janeba
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Path Integral ◽  
Quantum Effects ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen ◽  
Nuclear Quantum Effects

Nuclear quantum effects are shown to be important for resonance stabilisation of intramolecular hydrogen bonds.

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

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.

Effect of amino group on the excited-state intramolecular proton transfer (ESIPT) mechanisms of 2-(2′-hydroxyphenyl)benzoxazole and its amino derivatives

RSC Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 5134-5140 ◽  
Author(s):  
Chaozheng Li ◽  
Yonggang Yang ◽  
Chi Ma ◽  
Yufang Liu
Keyword(s):  
Excited State ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Amino Group ◽  
Electronic Density ◽  
Intramolecular Hydrogen Bonds ◽  
Amino Derivatives ◽  
Intramolecular Hydrogen

The electronic density redistributes and it migrates in opposite directions for HBO when compared to those of 5A-HBO and 6A-HBO. The amino group in the HBO framework can change the behavior of the intramolecular hydrogen bonds.

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