Assessing the Viability of Extended Nonmetal Atom Chains in MnF4n+2 (M=S and Se)†
Ivan A. Popov
Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Search for more papers by this authorBoris B. Averkiev
ISP/Applied Sciences Laboratory, Washington State University, Spokane, WA 99210-1495 (USA)
Search for more papers by this authorAlyona A. Starikova
Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorCorresponding Author
Prof. Dr. Alexander I. Boldyrev
Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Alexander I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Ruslan M. Minyaev, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Vladimir I. Minkin, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorCorresponding Author
Prof. Dr. Ruslan M. Minyaev
Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Alexander I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Ruslan M. Minyaev, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Vladimir I. Minkin, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorCorresponding Author
Prof. Dr. Vladimir I. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Alexander I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Ruslan M. Minyaev, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Vladimir I. Minkin, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorIvan A. Popov
Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Search for more papers by this authorBoris B. Averkiev
ISP/Applied Sciences Laboratory, Washington State University, Spokane, WA 99210-1495 (USA)
Search for more papers by this authorAlyona A. Starikova
Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorCorresponding Author
Prof. Dr. Alexander I. Boldyrev
Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Alexander I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Ruslan M. Minyaev, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Vladimir I. Minkin, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorCorresponding Author
Prof. Dr. Ruslan M. Minyaev
Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Alexander I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Ruslan M. Minyaev, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Vladimir I. Minkin, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorCorresponding Author
Prof. Dr. Vladimir I. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Alexander I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322 (USA)
Ruslan M. Minyaev, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Vladimir I. Minkin, Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
Search for more papers by this authorThis research was supported by the National Science Foundation (CHE-1361413). R.M.M. thanks the Russian Ministry of Education and Science for financial support within the State Assignment for Research (Project Part, project N4.71.2014/K). Computer, storage and other resources from the Division of Research Computing in the Office of Research and Graduate Studies at Utah State University are gratefully acknowledged.
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 SS or SeSe 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 SS and SF bonds. A novel definition and abbreviation (ENAC) are proposed by analogy with extended metal atom chain (EMAC) complexes.
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