Assessing the Viability of Extended Nonmetal Atom Chains in MnF4n+2 (M=S and Se)1. (4th December 2014)

• Record Type: Journal Article
• Authors: Popov, Ivan A.; Averkiev, Boris B.; Starikova, Alyona A.; Boldyrev, Alexander I.; Minyaev, Ruslan M.; Minkin, Vladimir I.
• Is Part Of: Angewandte Chemie. Volume 127:Number 5(2015)
• Page Start: 1496
• Page End: 1500
• Publication Date: 2014-12-04
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.201409418
• Languages: English
• ISSNs: 0044-8249

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Theoretical investigations to evaluate the viability of extended nonmetal atom chains on the basis of molecular models with the general formula M_nF_4n+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 S_nF_4n+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S and SF bonds. A novel definition and abbreviation (ENAC) are proposed by analogy with extended metal atom chain (EMAC) complexes.</p> </abstract>