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Conformational disorder in polysilylenes studied theoretically on tetramers

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dc.title Conformational disorder in polysilylenes studied theoretically on tetramers en
dc.contributor.author Hanulíková, Barbora
dc.contributor.author Kuřitka, Ivo
dc.relation.ispartof Computational and Theoretical Chemistry
dc.identifier.issn 2210-271X Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2017
utb.relation.volume 1121
dc.citation.spage 49
dc.citation.epage 57
dc.type article
dc.language.iso en
dc.publisher Elsevier
dc.identifier.doi 10.1016/j.comptc.2017.10.013
dc.relation.uri https://www.sciencedirect.com/science/article/pii/S2210271X17304474
dc.subject Density functional calculations en
dc.subject Kink en
dc.subject Non-bonding interaction en
dc.subject Tetrasilylene en
dc.description.abstract DFT calculations with B3LYP, M06 and ωB97X-D functionals with 6-31G∗ basis set are used for a study of non-bonding intramolecular interactions in tetra[methyl(phenyl)silylene] (MPSi4), tetra[(dimethyl)silylene], tetra(silylene) (Si4) and further in molecules of tetra[cyclohexyl(methyl)silylene] and carbon chain analogue of MPSi4. A tetramer can serve as a model for conformational defect – a kink that is worth to understand especially in case of polysilylenes. The kink disruptions are viable in poly[methyl(phenyl)silylene], poly[(dimethyl)silylene] as well as in poly[cyclohexyl(methyl)silylene] chains because the energy profiles of their oligomer analogues go through minimum in gauche conformation and moreover they are significantly stabilized by non-bonding interactions (either π-π or Van der Waals). The molecule of Si4 is more flexible and keeping of a kinked conformation is less probable due to lower energy barriers in its energy profile. The functional ωB97X-D was found to be reliable in approaching real conformer distribution. TDDFT analysis of conformation impact on frontier molecular orbital density distribution and electronic transitions was performed for MPSi4 to contribute understanding of the influence of conformational disorder on electronic properties of one of the most practically important member of polysilylene group of polymers. © 2017 Elsevier B.V. en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1007573
utb.identifier.obdid 43877134
utb.identifier.scopus 2-s2.0-85032720954
utb.identifier.wok 000416881100006
utb.source j-scopus
dc.date.accessioned 2018-01-15T16:31:30Z
dc.date.available 2018-01-15T16:31:30Z
dc.description.sponsorship Ministry of Education, Youth and Sports of the Czech Republic - Program NPU I [LO1504]
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Hanulíková, Barbora
utb.contributor.internalauthor Kuřitka, Ivo
utb.fulltext.affiliation Barbora Hanulikova *, Ivo Kuritka Centre of Polymer Systems, Tomas Bata University in Zlín, Trida Tomase Bati 5678, 76001 Zlin, Czech Republic * Corresponding author. E-mail address: hanulikova@utb.cz (B. Hanulikova).
utb.fulltext.dates Received 7 September 2017 Received in revised form 20 October 2017 Accepted 20 October 2017 Available online 21 October 2017
utb.scopus.affiliation Centre of Polymer Systems, Tomas Bata University in Zlín, Trida Tomase Bati 5678, Zlin, Czech Republic
utb.fulltext.faculty University Institute
utb.fulltext.faculty University Institute
utb.fulltext.ou Centre of Polymer Systems
utb.fulltext.ou Centre of Polymer Systems
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