Angewandte Chemie International Edition
Authors: Popov, Ivan A.; Averkiev, Boris B.; Starikova, Alyona A.; Boldyrev, Alexander I.; Minyaev, Ruslan M.; Minkin, Vladimir I.
Publication Date: 2015-01-26 Volume 54, Issue 5, pp 1476-1480
Theoretical investigations to evaluate the viability of extended nonmetal atom chains on the basis of molecular models with the general formula MnF4n+2 (M=S and Se) and corresponding solid-state systems exhibiting direct SS or SeSe bonding were performed. The proposed high-symmetry molecules were found to be minima on the potential energy surface for all SnF4n+2 systems studied (n=2–9) and for selenium analogues up to n=6. Phonon calculations of periodic structures confirmed the dynamic stability of the -(SF4–SF4)∞- chain, whereas the analogous -(SeF4–SeF4)∞- chain was found to have a number of imaginary phonon frequencies. Chemical bonding analysis of the dynamically stable -(SF4–SF4)∞- structure revealed a multicenter character of the SS and SF bonds. A novel definition and abbreviation (ENAC) are proposed by analogy with extended metal atom chain (EMAC) complexes. Read more