Journal ArticleDOI
Chiral transformation in protonated and deprotonated adipic acids through multistep internal proton transfer.
Seung Kyu Min,Mina Park,N. Jiten Singh,Han Myoung Lee,Eun Cheol Lee,Kwang S. Kim,Anita Lagutschenkov,Gereon Niedner-Schatteburg +7 more
TLDR
Several prominent OH...O short hydrogen-bond stretching peaks are predicted in the range of 1000-1700 cm(-1) in the Car-Parrinello molecular dynamics (CPMD) simulations, which show distinctive signatures different from ordinary hydrogen- bond peaks.Abstract:
Protonated and deprotonated adipic acids (PAA: HOOC-(CH(2))(4)--COOH(2) (+) and DAA: HOOC-(CH(2))(4)-COO(-)) have a charged hydrogen bond under the influence of steric constraint due to the molecular skeleton of a circular ring. Despite the similarity between PAA and DAA, it is surprising that the lowest energy structure of PAA is predicted to have (H(2)O...H...OH(2))(+) Zundel-like symmetric hydrogen bonding, whereas that of DAA has H(3)O(+) Eigen-like asymmetric hydrogen bonding. The energy profiles show that direct proton transfer between mirror image structures is unfavorable. Instead, the chiral transformation is possible by subsequent backbone twistings through stepwise proton transfer along multistep intermediate structures, which are Zundel-like ions for PAA and Eigen-like ions for DAA. This type of chiral transformation by multistep intramolecular proton transfers is unprecedented. Several prominent OH...O short hydrogen-bond stretching peaks are predicted in the range of 1000-1700 cm(-1) in the Car-Parrinello molecular dynamics (CPMD) simulations, which show distinctive signatures different from ordinary hydrogen-bond peaks. The O-H-O stretching peaks in the range of 1800-2700 cm(-1) become insignificant above around 150 K and are almost washed out at about 300 K.read more
Citations
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Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
TL;DR: The spectral signatures in terms of the underlying couplings and dynamics of the different degrees of freedom are discussed and predictions are made for the lowest-frequency part of the spectrum, which has not yet experimentally been accessed.
Journal ArticleDOI
Intermetallic Competition in the Fragmentation of Trimetallic Au–Zn–Alkali Complexes
Johannes Lang,Merve Cayir,Simon P. Walg,Patrick Di Martino-Fumo,Werner R. Thiel,Gereon Niedner-Schatteburg +5 more
TL;DR: This study cationize a bimetallic complex with alkali metal ions and investigate the charged adducts by electrospray ionization mass spectrometry (ESI-MS) and reveals a μ(3) binding motif of all alkali ions to the three chlorido ligands.
Patent
Protein removal agent
Vitalis Tiknius,Egle Merkiene +1 more
TL;DR: In this article, the authors present compositions, methods and kits for the removal of proteins from complex reaction mixtures useful in majority workflows of molecular biology research experiments, such as purification of nucleic acids from biological samples or after their treatment with specific enzymes, when residual enzyme activity in reaction mixture is not compatible with downstream applications.
References
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