Study of optically active 3-methoxy-N-(pyridin-4-yl)pyridin-4-amine intercalated into zirconium 4-sulfophenylphosphonate layers by molecular simulation methods

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F20%3A10422564" target="_blank" >RIV/00216208:11320/20:10422564 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=HFRN_6zFd-" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=HFRN_6zFd-</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Study of optically active 3-methoxy-N-(pyridin-4-yl)pyridin-4-amine intercalated into zirconium 4-sulfophenylphosphonate layers by molecular simulation methods

Popis výsledku v původním jazyce

We used classical molecular simulation methods to study various arrangements of intercalated optically active 4-4&apos;-dipyridylamine derivatives within the interlayers of zirconium 4-sulfophenylphosphonates (ZrSPhP). One from these derivatives are the molecules of 3 methoxy-N-(pyridin-4-yl)pyridin-4-amine (moAPY2), which were placed among the ZrSPhP layers. Their mutual positions and orientations were calculated by the molecular simulation methods to find conformations and arrangements with the lowest value of total potential energy and with respect to the values of total dipole moment of the intercalates within the interlayer space. The final calculated model showed partially disordered arrangement of moAPY2 molecules and higher values of dipole moment compared to the original molecule of N-(pyridin-4-yl)pyridin-4-amine (APY2) indicating the moAPY2 molecules to be a promising derivative for non-linear optical applications after solving complications during the chemical synthesis of this type of intercalate.

Název v anglickém jazyce

Study of optically active 3-methoxy-N-(pyridin-4-yl)pyridin-4-amine intercalated into zirconium 4-sulfophenylphosphonate layers by molecular simulation methods

Popis výsledku anglicky

We used classical molecular simulation methods to study various arrangements of intercalated optically active 4-4&apos;-dipyridylamine derivatives within the interlayers of zirconium 4-sulfophenylphosphonates (ZrSPhP). One from these derivatives are the molecules of 3 methoxy-N-(pyridin-4-yl)pyridin-4-amine (moAPY2), which were placed among the ZrSPhP layers. Their mutual positions and orientations were calculated by the molecular simulation methods to find conformations and arrangements with the lowest value of total potential energy and with respect to the values of total dipole moment of the intercalates within the interlayer space. The final calculated model showed partially disordered arrangement of moAPY2 molecules and higher values of dipole moment compared to the original molecule of N-(pyridin-4-yl)pyridin-4-amine (APY2) indicating the moAPY2 molecules to be a promising derivative for non-linear optical applications after solving complications during the chemical synthesis of this type of intercalate.

Druh

J_ost - Ostatní články v recenzovaných periodicích

CEP obor

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OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Materials Structure in Chemistry, Biology Physics and Technology

ISSN

1211-5894

e-ISSN

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Svazek periodika

27

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

4

Strana od-do

112-115

Kód UT WoS článku

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EID výsledku v databázi Scopus

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