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

0524034 - ÚMCH 2021 RIV NL eng J - Journal Article
Kovář, P. - Škoda, J. - Pospíšil, M. - Melánová, Klára - Svoboda, J. - Beneš, L. - Kutálek, P. - Zima, Vítězslav - Bureš, F.
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.
Journal of Computer-Aided Molecular Design. Roč. 34, č. 6 (2020), s. 683-695. ISSN 0920-654X. E-ISSN 1573-4951
R&D Projects: GA ČR(CZ) GA17-10639S
Institutional support: RVO:61389013
Keywords : zirconium sulfophenylphosphonate * intercalation * molecular simulations
OECD category: Inorganic and nuclear chemistry
Impact factor: 3.686, year: 2020
Method of publishing: Limited access
https://link.springer.com/article/10.1007%2Fs10822-020-00299-w

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.
Permanent Link: http://hdl.handle.net/11104/0308522