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Assessing the Viability of Extended Nonmetal Atom Chains in M n F 4 n +2 (M=S and Se)
Author(s) -
Popov Ivan A.,
Averkiev Boris B.,
Starikova Alyona A.,
Boldyrev Alexander I.,
Minyaev Ruslan M.,
Minkin Vladimir I.
Publication year - 2015
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201409418
Subject(s) - nonmetal , atom (system on chip) , chain (unit) , chemistry , molecule , potential energy surface , crystallography , physics , metal , quantum mechanics , organic chemistry , computer science , embedded system
Theoretical investigations to evaluate the viability of extended nonmetal atom chains on the basis of molecular models with the general formula M n F 4n+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 S n F 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 ‐(SF 4 –SF 4 ) ∞ ‐ chain, whereas the analogous ‐(SeF 4 –SeF 4 ) ∞ ‐ chain was found to have a number of imaginary phonon frequencies. Chemical bonding analysis of the dynamically stable ‐(SF 4 –SF 4 ) ∞ ‐ 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.