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- Title
Assessing the Viability of Extended Nonmetal Atom Chains in M<sub>n</sub>F<sub>4n+2</sub> (M=S and Se).
- Authors
Popov, Ivan A.; Averkiev, Boris B.; Starikova, Alyona A.; Boldyrev, Alexander I.; Minyaev, Ruslan M.; Minkin, Vladimir I.
- Abstract
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-S or Se-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 -(SF4-SF4)∞- 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-S and S-F bonds. A novel definition and abbreviation (ENAC) are proposed by analogy with extended metal atom chain (EMAC) complexes.
- Subjects
SULFUR compounds; SELENIUM compounds; CHEMICAL bonds; ELECTRONIC structure; FLUORINATION; PHONONS
- Publication
Angewandte Chemie, 2015, Vol 127, Issue 5, p1496
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201409418