Model calculation of liquid crystal dimers

Show simple item record Abulyaissova, L.K. Alimbayeva, M.T. Nurzhanova, G.K. 2019-04-10T09:16:19Z 2019-04-10T09:16:19Z 2012-07
dc.identifier.citation Abulyaissova L.K. Model calculation of liquid crystal dimers/Abulyaissova L.K. Alimbayeva M.T. Nurzhanova G.K.//Қарағанды универисетінің хабаршысы. Химия Сериясы.=Вестник Карагандинского университета. Серия Химия.=Bulletin of the Karaganda University. Chemistry Series.-2012.-№3(67).-pp.17-20 ru_RU
dc.identifier.issn 0142-0843
dc.description.abstract The potential surface of internal rotation in the pair interaction between molecules of nematic liquid crystal with the general formula XC6H4OR (X = H, F, Cl, Br, CN, NO2 and R = CH2CCC6H5) has been investigated by ab initio methods in the RHF/6-31G(d) approximation. It is shown that the shape of the potential surface is modified for phenylpropargyl ethers of phenols with electron-donating substituents and unsubstituted ether, passing from a single molecule to molecular pair. However, ab initio calculations predict the same stable conformation for all examined ethers. ru_RU
dc.language.iso en ru_RU
dc.publisher KSU publ. ru_RU
dc.relation.ispartofseries Chemistry Series;№3(67)
dc.subject potential surface ru_RU
dc.subject nematic liquid crystals ru_RU
dc.subject electron-donating substituents ru_RU
dc.title Model calculation of liquid crystal dimers ru_RU
dc.type Book ru_RU

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