Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsilanes)
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Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsilanes)

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Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsilanes)

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dc.contributor.author Crespo Crespo, Raúl
dc.contributor.author Piqueras, Mari Carmen
dc.contributor.author Tomás Vert, Francisco
dc.date.accessioned 2011-08-18T12:24:09Z
dc.date.available 2011-08-18T12:24:09Z
dc.date.issued 1994
dc.identifier.uri http://hdl.handle.net/10550/20043
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000100000009006953000001&idtype=cvips&prog=normal&doi=10.1063/1.467011 en
dc.source CRESPO, Raúl ; PIQUERAS, Mari Carmen ; TOMÁS, Francisco. Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsilanes). En: Journal of Chemical Physics, 1994, vol. 100, no. 9 en
dc.subject Alkyl Compounds ; Silanes ; Organic Polymers ; Conformational Changes ; Ab Initio Calculations ; Geometry ; Optimization ; Band Structure ; Affinity ; Ionization Potential ; Energy Gap ; Methyl Compounds ; Ethyl Compounds ; Propyl Compounds en
dc.title Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsilanes) en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.467011 en
dc.description.abstractenglish We present the results of ab initio 3‐21G∗ geometry optimizations and valence effective Hamiltonian (VEH) band structure calculations aimed at determining the evolution of the geometric and electronic (ionization potential, electron affinities, and band gaps) properties of all‐trans poly(dimethylsilane), poly(diethylsilane), poly(di‐n‐propylsilane), and poly(di‐n‐butylsilane) when increasing the size of the alkyl group. In the latter polymer, we have also studied the 7/3 conformation, in order to analyze the effect of the backbone conformation on the geometric and electronic structure. The VEH ionization potentials of all‐trans poly(di‐n‐alkylsilanes) are almost equal, and as experimental photoemission data show, only slight differences are appreciated. The band gap decreases in going from poly(di‐n‐butylsilane) to poly(di‐n‐propylsilane) and to poly(diethylsilane), and increases when passing to poly(dimethylsilane), which coincides with experimental evidences on poly(di‐n‐alkylsilanes). The change from all‐trans to 7/3 conformation of poly(di‐n‐butylsilane) implies an increase of both, ionization potential and band gap, in perfect agreement with experimental photoemission and absorption data. The applicability of VEH to deal with poly(di‐n‐alkylsilanes) is discussed. en
dc.description.private crespo@uv.es en

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