title: Assessing the viability of extended nonmetal atom chains in M(n)F(4n+2) (M=S and Se).
abstract: Theoretical investigations to evaluate the viability of extended nonmetal atom chains on the basis of molecular models with the general formula Mn F4n+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 Sn F4n+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.
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA).
authors.forename: Ivan A
authors.initials: IA
authors.lastname: Popov
authors.forename: Boris B
authors.initials: BB
authors.lastname: Averkiev
authors.forename: Alyona A
authors.initials: AA
authors.lastname: Starikova
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Boldyrev
authors.forename: Ruslan M
authors.initials: RM
authors.lastname: Minyaev
authors.forename: Vladimir I
authors.initials: VI
authors.lastname: Minkin
keywords: chemical bonding; computational chemistry; electronic structure; nonmetal atom chains; sulfur/selenium compounds