R
Ralph Puchta
Researcher at University of Erlangen-Nuremberg
Publications - 154
Citations - 7641
Ralph Puchta is an academic researcher from University of Erlangen-Nuremberg. The author has contributed to research in topics: Cryptand & Ligand. The author has an hindex of 34, co-authored 148 publications receiving 6824 citations. Previous affiliations of Ralph Puchta include Al-Balqa` Applied University & University of Miami.
Papers
More filters
Book ChapterDOI
Prediction of ion selectivity by quantum chemical calculations X : a recent (personal) review
TL;DR: In this article, a simple and robust method to investigate the ion selectivity of cryptands based on quantum chemical methods is presented, which can rationalize or predict the observed selectivity and the underlying structural conditions.
Journal ArticleDOI
Sind Metalloprotonencryptanden möglich? – DFT-Studie zur Protonenaffinität von [2.2.2]-analogen Metallocryptanden / Can Metallocryptands act as Proton Cages? – DFT Study of Proton Affinity in [2.2.2]-analogousMetallocryptands Sind Metalloprotonencryptanden m¨oglich? – DFT-Studie zur Protonenaffinit¨at von [2.2.2]-analogen Metallocryptanden
Ralph Puchta,Andreas Scheurer +1 more
TL;DR: Based on density functional calculations (RB3LYP/LANL2DZp) the bicyclic metallocryptand [Pd3(L2)2] [(L 2)3−: 1,1´,1´´-nitrilotris(5,5-dimethylhexane-2,4-dione trianion)] shows the same high gas-phase basicity (−257.1 kcal mol−1) as Lehn's [2.2.
Journal ArticleDOI
Ligand Exchange Processes on Solvated Zinc Cations – DFT Analysis of Hydrogen Cyanide Exchange on [Zn(HCN)6]2+
TL;DR: In this paper, the authors used density functional theory (B3LYP/6-311+G**) to study the mechanism for hydrogen cyanide exchange on [Zn(HCN)6]2+ and showed that the limiting dissociative (D) pathway is more favorable than the associative interchange (Ia) mechanism.
Journal ArticleDOI
Hydrogen Cyanide Exchange on [Al(HCN)6]3+ – A DFT Study
TL;DR: The hydrogen cyanide exchange mechanism of [Al(HCN)6]3+ has been investigated by DFT calculations and provides theoretical evidence that the hydrogen cyanides exchange proceeds via a limiting dissociative (D) mechanism involving a stable five-coordinate intermediate.
Journal ArticleDOI
Crystal structure of K[PtCl3(caffeine)] and its interactions with important nitrogen-donor ligands
TL;DR: The crystal structure of K[PtCl3(caffeine) was determined in this article, where the coordination geometry around platinum is square-planar formed by N9 of the caffeine ligand and three Cl− ions.