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Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π-π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s

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dc.title Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π-π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s en
dc.contributor.author Hanulíková, Barbora
dc.contributor.author Kuřitka, Ivo
dc.contributor.author Urbánek, Pavel
dc.relation.ispartof Chemistry Central Journal
dc.identifier.issn 1752-153X Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2016
utb.relation.volume 10
utb.relation.issue 1
dc.type article
dc.language.iso en
dc.publisher BioMed Central Ltd.
dc.identifier.doi 10.1186/s13065-016-0173-0
dc.relation.uri https://ccj.springeropen.com/articles/10.1186/s13065-016-0173-0
dc.subject Density functional calculations en
dc.subject Kink en
dc.subject Methyl(phenyl)silylene en
dc.subject Stacking interaction en
dc.subject UV/Vis spectroscopy en
dc.description.abstract Background: Recent efforts in the field of mesoscale effects on the structure and properties of thin polymer films call to revival interest in conformational structure and defects of a polymer backbone which has a crucial influence on electronic properties of the material. Oligo[methyl(phenyl)silylene]s (OMPSi) as exemplary molecules were studied theoretically by DFT in the form of optimal decamers and conformationally disrupted decamers (with a kink). Results: We proved that transoid backbone conformation is true energy minimum and that a kink in the backbone causes significant hypsochromic shift of the absorption maximum (π max), while backbone conformation altering from all-eclipsed to all-anti affects π max in the opposite way. π-π stacking was investigated qualitatively through optimal geometry of OMPSi and mutual position of their phenyls along the backbone and also quantitatively by an evaluation of molecular energies obtained from single point calculations with functionals, which treat the dispersion effect in the varying range of interaction. Conclusions: The kink was identified as a realistic element of the conformational structure that could be able to create a bend in a real aryl substituted polysilylene chain because it is stabilized by attractive π-π interactions between phenyl side groups. Graphical abstract. © 2016 Hanulikova et al. en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1006380
utb.identifier.obdid 43875177
utb.identifier.scopus 2-s2.0-84965076130
utb.identifier.wok 000375639100001
utb.identifier.pubmed 27158259
utb.source j-scopus
dc.date.accessioned 2016-07-26T14:58:22Z
dc.date.available 2016-07-26T14:58:22Z
dc.description.sponsorship Ministry of Education, Youth and Sports of the Czech Republic-Program NPU I [LO1504]; Internal Grant Agency of Tomas Bata University in Zlin [IGA/CPS/2015/006]
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.rights.access openAccess
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Hanulíková, Barbora
utb.contributor.internalauthor Kuřitka, Ivo
utb.contributor.internalauthor Urbánek, Pavel
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Attribution 4.0 International Except where otherwise noted, this item's license is described as Attribution 4.0 International