Претраживање
Приказ резултата 1-6 од 6
Experimental and theoretical investigations of the self-association of oxaliplatin
(Royal Soc Chemistry, Cambridge, 2014)
Self-aggregation in water of anti-cancer agents such as oxaliplatin (1) or its palladium-containing parent (2) is suspected to be the main reason for the exceptional resistance of concentrated infusions of these complexes ...
The influence of water molecule coordination to a metal ion on water hydrogen bonds
(Royal Soc Chemistry, Cambridge, 2012)
The geometry of hydrogen bonds in the crystal structures from the Cambridge Structural Database and calculated data show that water coordination to a metal ion has a remarkable influence on hydrogen bonds. The calculated ...
What are the preferred horizontal displacements of aromatic-aromatic interactions in proteins? Comparison with the calculated benzene-benzene potential energy surface
(Royal Soc Chemistry, Cambridge, 2014)
The data from protein structures from the Protein Data Bank and quantumchemical calculations indicate the importance of aromatic-aromatic interactions at large horizontal displacements (offsets). The protein stacking ...
Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
(Royal Soc Chemistry, Cambridge, 2016)
A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium ...
Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings
(Royal Society of Chemistry, 2020)
Stacking interactions between six-membered resonance-assisted hydrogen-bridged rings (RAHB) and C6-aromatic rings are systematically studied by analyzing crystal structures in Cambridge Structural Database (CSD). The ...
Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
(Royal Soc Chemistry, Cambridge, 2016)
Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, ...