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Assessing the Viability of Extended Nonmetal Atom Chains in MnF4n+2 (M=S and Se) |
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| Authors: | Ivan A Popov Boris B Averkiev Alyona A Starikova Prof?Dr Alexander I Boldyrev Prof?Dr Ruslan M Minyaev Prof?Dr Vladimir I Minkin |
| Affiliation: | 1. Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA);2. ISP/Applied Sciences Laboratory, Washington State University, Spokane, WA 99210‐1495 (USA);3. Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov‐on‐Don 344090 (Russian Federation) |
| 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 ‐(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. |
| Keywords: | chemical bonding computational chemistry electronic structure nonmetal atom chains sulfur/selenium compounds |
