Ab Initio Molecular Orbital Investigation of a Precursor in Ethylene Biosynthesis:  Proton Transfer in a Cluster of 1-Aminocyclopropane-1-carboxylic Acid and Water

2004 ◽  
Vol 108 (25) ◽  
pp. 5417-5423 ◽  
Author(s):  
Mika Ito ◽  
Suyong Re ◽  
Hiroaki Tokiwa
Keyword(s):  
Carboxylic Acid ◽  
Proton Transfer ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Ethylene Biosynthesis

Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study

2017 ◽  
Vol 19 (2) ◽  
pp. 1010-1028 ◽  
Author(s):  
B. Koeppe ◽  
S. A. Pylaeva ◽  
C. Allolio ◽  
D. Sebastiani ◽  
E. T. J. Nibbering ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Proton Transfer ◽  
Ir Spectra ◽  
Ab Initio ◽  
Polar Solvent ◽  
Chloroacetic Acid ◽  
Nitrogen Bases ◽  
Ab Initio Md ◽  
Bonded Complexes ◽  
Dual Bands

Dual bands in IR spectra show that an ensemble of short-living solvatomers creates a dual-maximum distribution of proton positions in a series of strongly OHN-bonded complexes of chloroacetic acid with nitrogen bases in CD2Cl2.

Molecular structures and ab initio molecular orbital calculations of the optically active derivatives of 1-aminocyclopropane-1-carboxylic acid

2003 ◽  
Vol 655 (2) ◽  
pp. 229-241 ◽  
Author(s):  
Zoran Džolić ◽  
Mario Cetina ◽  
Damir Kovaček ◽  
Antonija Hergold-Brundić ◽  
Draginja Mrvoš-Sermek ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Optically Active ◽  
Molecular Structures ◽  
Molecular Orbital Calculations ◽  
Derivatives Of
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