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

Result code in 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>

Result on the web

<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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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_ost - Miscellaneous article in a specialist periodical

CEP classification

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OECD FORD branch

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

Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2020

Confidentiality

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

Name of the periodical

Materials Structure in Chemistry, Biology Physics and Technology

ISSN

1211-5894

e-ISSN

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Volume of the periodical

27

Issue of the periodical within the volume

2

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

4

Pages from-to

112-115

UT code for WoS article

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EID of the result in the Scopus database

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