title: Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization.
abstract: Intermolecular bonds play a crucial role in the rational design of crystal structures, dubbed crystal engineering. The relatively new term tetrel bonds (TBs) describes a long-known type of such interactions presently in the focus of quantum chemical cluster calculations. Here, we energetically explore the strengths and cooperativity of these interactions in infinite chains, a possible arrangement of such tetrel bonds in extended crystals, by periodic density functional theory. In the chains, the TBs are amplified due to cooperativity by up to 60%. Moreover, we computationally take apart crystals stabilized by infinite tetrel-bonded chains and assess the importance of the TBs for the crystal stabilization. Tetrel bonds can amount to 70% of the overall interaction energy within some crystals, and they can also be energetically decisive for the taken crystal structure; their individual strengths also compete with the collective packing within the crystal structures.
authors.affiliation: Institute of Inorganic Chemistry, Chair of Solid-State and Quantum Chemistry, RWTH Aachen University , Landoltweg 1, 52056 Aachen, Germany.
authors.forename: Janine
authors.identifier: http://orcid.org/0000-0001-8907-0336
authors.initials: J
authors.lastname: George
authors.affiliation: Institute of Inorganic Chemistry, Chair of Solid-State and Quantum Chemistry, RWTH Aachen University , Landoltweg 1, 52056 Aachen, Germany.|Jülich-Aachen Research Alliance (JARA-HPC), RWTH Aachen University , 52056 Aachen, Germany.
authors.forename: Richard
authors.identifier: http://orcid.org/0000-0002-1925-9624
authors.initials: R
authors.lastname: Dronskowski