Conformational disorder in polysilylenes studied theoretically on tetramers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28610%2F17%3A63517144" target="_blank" >RIV/70883521:28610/17:63517144 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.comptc.2017.10.013" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2017.10.013</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2017.10.013" target="_blank" >10.1016/j.comptc.2017.10.013</a>
Alternative languages
Result language
angličtina
Original language name
Conformational disorder in polysilylenes studied theoretically on tetramers
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LO1504" target="_blank" >LO1504: Centre of Polymer Systems Plus</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational and Theoretical Chemistry
ISSN
2210-271X
e-ISSN
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Volume of the periodical
1121
Issue of the periodical within the volume
Neuveden
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
49-57
UT code for WoS article
000416881100006
EID of the result in the Scopus database
2-s2.0-85032720954