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
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F20%3A00524034" target="_blank" >RIV/61389013:_____/20:00524034 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/00216208:11320/20:10422562
Výsledek na webu
<a href="https://link.springer.com/article/10.1007%2Fs10822-020-00299-w" target="_blank" >https://link.springer.com/article/10.1007%2Fs10822-020-00299-w</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10822-020-00299-w" target="_blank" >10.1007/s10822-020-00299-w</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
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
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
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
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10402 - Inorganic and nuclear chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/GA17-10639S" target="_blank" >GA17-10639S: Nanočástice vybraných vrstevnatých látek jako prekurzory pro nanokompozity a anorganicko-organické hybridní materiály</a><br>
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Computer-Aided Molecular Design
ISSN
0920-654X
e-ISSN
—
Svazek periodika
34
Číslo periodika v rámci svazku
6
Stát vydavatele periodika
NL - Nizozemsko
Počet stran výsledku
13
Strana od-do
683-695
Kód UT WoS článku
000513031300002
EID výsledku v databázi Scopus
2-s2.0-85079490745