Conformations of calix[4]arenes - an investigation based on CSD data. Part I. Cone conformers of methylene- and heteroatom-bridged calix[4]arenes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10359064" target="_blank" >RIV/00216208:11310/17:10359064 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Fsy7ST7sx7" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Fsy7ST7sx7</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.31489/2017Ch1/21-47" target="_blank" >10.31489/2017Ch1/21-47</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Conformations of calix[4]arenes - an investigation based on CSD data. Part I. Cone conformers of methylene- and heteroatom-bridged calix[4]arenes

Popis výsledku v původním jazyce

Conformations of calix[4]arenes with methylene and heteroatom bridges from the Cambridge Structural Database (CSD) were investigated with the help of the previously introduced parameters alfa, beta and delta. The usefulness of these parameters in describing the conformations of the scaffolds of the above mentioned compounds was demonstrated. The dependence of the values of these parameters on inter- and/or intramolecular interactions present in the structure was investigated in order to discover how the geometry of the calix[4]arene moiety depends on the above listed effects. Structures with C4v symmetry in the cone group have both beta and delta close to 0°. With deformation of the calix[4]arene symmetry towards C2v (flattened cone structures), the beta parameter increases. Deformation towards Cs symmetry is best reflected by increase of the parameter. Parameter alfa reflects the degree of &apos;opening&apos; of the calix[4]arene cavity; structures with four OH groups at the lower rim tend to have lower alfa and therefore more open structure.

Název v anglickém jazyce

Conformations of calix[4]arenes - an investigation based on CSD data. Part I. Cone conformers of methylene- and heteroatom-bridged calix[4]arenes

Popis výsledku anglicky

Conformations of calix[4]arenes with methylene and heteroatom bridges from the Cambridge Structural Database (CSD) were investigated with the help of the previously introduced parameters alfa, beta and delta. The usefulness of these parameters in describing the conformations of the scaffolds of the above mentioned compounds was demonstrated. The dependence of the values of these parameters on inter- and/or intramolecular interactions present in the structure was investigated in order to discover how the geometry of the calix[4]arene moiety depends on the above listed effects. Structures with C4v symmetry in the cone group have both beta and delta close to 0°. With deformation of the calix[4]arene symmetry towards C2v (flattened cone structures), the beta parameter increases. Deformation towards Cs symmetry is best reflected by increase of the parameter. Parameter alfa reflects the degree of &apos;opening&apos; of the calix[4]arene cavity; structures with four OH groups at the lower rim tend to have lower alfa and therefore more open structure.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Bulletin of Karaganda State University, Series chemistry

ISSN

2518-718X

e-ISSN

—

Svazek periodika

neuveden

Číslo periodika v rámci svazku

85

Stát vydavatele periodika

KZ - Republika Kazachstán

Počet stran výsledku

27

Strana od-do

21-47

Kód UT WoS článku

000402127500003

EID výsledku v databázi Scopus

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