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Angewandte Chemie International Edition

Assessing the Viability of Extended Nonmetal Atom Chains in MnF4n+2 (M=S and Se)

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 S[BOND]S or Se[BOND]Se 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 S[BOND]S and S[BOND]F bonds. A novel definition and abbreviation (ENAC) are proposed by analogy with extended metal atom chain (EMAC) complexes.  Read more