Conformational structure of the antiarrhythmic mexiletine, its cation and hydrochloride

1990 ◽  
Vol 55 (10) ◽  
pp. 2368-2376 ◽  
Author(s):  
Milan Remko ◽  
Martin Mackov
Keyword(s):  
Hydrogen Bonding ◽  
Conformational Analysis ◽  
Proton Affinity ◽  
Quantum Chemical ◽  
Ion Pair ◽  
Bonding Energy ◽  
Conformational Structure ◽  
Chemical Methods ◽  
Quantum Chemical Methods

The PCILO and MNDO quantum chemical methods were applied to the conformational analysis of antiarrhythmic mexiletine 1-(2,6-dimethylphenoxy)-2-aminopropane, its cation and hydrochloride. The stable conformations, proton affinity, and the hydrogen bonding energy of the mexiletine ion pair were determined.

Conformational structure of the local anaesthetic lidocaine, its cation, and hydrofluoride

1986 ◽  
Vol 51 (10) ◽  
pp. 2063-2070 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bonding ◽  
Conformational Analysis ◽  
Proton Affinity ◽  
Local Anaesthetic ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Ion Pair ◽  
Published Data ◽  
Conformational Structure ◽  
Quantum Chemical Method

The PCILO quantum chemical method was applied to the conformational analysis of the local anaesthetic lidocaine (2-diethylaminoacet-2',6'-dimethylanilide), its cation and hydrofluoride. The stable conformations, proton affinity, and the hydrogen bonding energy of the lidocaine ion pair were determined. The results are compared with published data and discussed in terms of the present theories of the mechanism accounting for the activity of these drugs.

Solution and solid state studies of hydrogen bonding in substituted oxazolidinones by spectroscopic and quantum chemical methods

2020 ◽  
Vol 44 (16) ◽  
pp. 6456-6463
Author(s):  
Tomislav Jednačak ◽  
Maja Majerić Elenkov ◽  
Tomica Hrenar ◽  
Karlo Sović ◽  
Jelena Parlov Vuković ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Polar Solvents ◽  
Quantum Chemical Methods ◽  
Solvent Molecules

Bioactive oxazolidinones formed dimers in chloroform and solid state; in more polar solvents, hydrogen bonds with solvent molecules were observed.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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