We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methods.
- Authors
Kovář, Petr; Škoda, Jakub; Pospíšil, Miroslav; Melánová, Klára; Svoboda, Jan; Beneš, Ludvík; Kutálek, Petr; Zima, Vítězslav; Bureš, Filip
- Abstract
Classical molecular simulation methods were used for a description of an arrangement of intercalated molecules N-(pyridin-4-yl)pyridin-4-amine (AH) and its derivatives, 3-methyl-N-(pyridin-4-yl)pyridin-4-amine (AMe), and 3-nitro-N-(pyridin-4-yl)pyridin-4-amine (ANO2) within a layered structure of zirconium 4-sulfophenylphosphonate. The intercalated molecules were placed between SO3H groups of the host layers. Their mutual positions and orientations were solved by molecular simulation methods and compared with the presented experimental results. Final calculated data showed differences of partially disordered arrangement of the intercalated molecules between zirconium 4-sulfophenylphosphonate layers. The calculation results revealed a dense net of hydrogen bonds connecting water molecules and the guests in the interlayer space and the sulfo groups of the host layers. We calculated the dipole moments of the AH, AMe and ANO2 guests in the final models in order to illustrate potential use of these materials in non-linear optics.
- Subjects
ZIRCONIUM; MOLECULAR dynamics; BENZENESULFONAMIDES; PROBLEM solving; DIPOLE moments; HYDROGEN bonding
- Publication
Journal of Computer-Aided Molecular Design, 2020, Vol 34, Issue 6, p683
- ISSN
0920-654X
- Publication type
Academic Journal
- DOI
10.1007/s10822-020-00299-w