Intermolecular Interactions in Heavy Main Group Element Compounds
Within the framework of the SPP 1807 "Control of London dispersion interactions in molecular chemistry" our group works on heavy main group elements as dispersion energy donors in inter - and intramolecular interactions. The joined project with Prof. M. Mehring's group at the TU Chemnitz focuses on the rich phenomenology of heavy main group atom interactions in coordination and supramolecular chemistry. While the coordination group in Chemnitz synthesizes and characterizes new structural motifs of, for example, Bismuth, Arsenic and Atimony compounds, our group carries out computations for the detailed analysis of the balance of donor - acceptor interactions and dispersion forces in these compounds.
A.-M. Preda, M. Krasowska, L. Wrobel, P. Kitschke, P. C. Andrews, J. G. MacLellan, L. Mertens, M. Korb, T. Rüffer, H. Lang, A. A. Auer, M. Mehring, Evaluation of dispersion type metal π arene interaction in arylbismuth compounds - an experimental and theoretical study, Beilstein J Org Chem., 14, 2125–2145, (2018).
M. Krasowska, W. B. Schneider, M. Mehring, A. A. Auer, High-Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main-Group Element π-Interactions, Chem. Eur. J., 24, 10238, (2018).
A. M. Preda, W. B. Schneider, D. Schaarschmidt, H. Lang, L. Mertens, A. A. Auer, M. Mehring, The role of dispersion type metal center dot center dot center dot pi interaction in the enantiotropic phase transition of two polymorphs of tris-(thienyl)bismuthine, Dalton Trans.,46, 13492-13501, (2017).
While applications reveal a broad range of phenomena for a given system and allow chemists to identify new and promising structures and reactions in cooperation with the group of Giovanni Bistoni we also develop novel tools for the investigation of intermolecular interactions focusing on the combination of quantitative accuracy of high-level ab-inito methods and the chemical insight obtained from fragmentation and analysis approaches.
H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, L. C. Kröger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. S. Ulusoy, A. Wuttke, R. A Mata, The furan microsolvation blind challenge for quantum chemical methods: First steps, J. Chem. Phys. 148, 014301, DOI:10.1063/1.5009011, (2018).
W. B. Schneider, G. Bistoni, M. Sparta, M. Saitow, C. Riplinger, A. A. Auer, F. Neese, Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework, J. Chem. Theory Comput., 12, 10, 4778-4792, (2016).
G. Bistoni, A. A. Auer, F. Neese, Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study, Chem. Eur. J., 23, 865, (2017).