MOESM4 of 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

Hanulikova, Barbora; Kuritka, Ivo; Urbanek, Pavel

doi:10.6084/m9.figshare.c.3697813_D1.v1

13065_2016_173_MOESM4_ESM.pdf (173.78 kB)

MOESM4 of 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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posted on 2016-05-05, 05:00 authored by Barbora Hanulikova, Ivo Kuritka, Pavel Urbanek

Additional file 4: Table S2. Molecular energies calculated for all studied deca[methyl(phenyl)silylene]s obtained with B3LYP, M06 and ωB97X-D functionals.

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Density functional calculations Kink Methyl(phenyl)silylene Stacking interaction UV/Vis spectroscopy

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MOESM4 of 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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