DFT studies on the structural and vibrational properties of polyenes

Detailed density functional theory (DFT) calculations on the structure and harmonic frequencies of model all-trans and all-cis polyenes were undertaken. For the first time, we report on the convergence of selected B3LYP/6-311++G** and BLYP/6-311++G** calculated structural parameters resulting from a...

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Detalles Bibliográficos
Autores principales: Kupka, Teobald, Buczek, Aneta, Broda, Małgorzata A., Stachów, Michał, Tarnowski, Przemysław
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2016
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4821862/
https://www.ncbi.nlm.nih.gov/pubmed/27048200
http://dx.doi.org/10.1007/s00894-016-2969-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4821862/
https://www.ncbi.nlm.nih.gov/pubmed/27048200
http://dx.doi.org/10.1007/s00894-016-2969-1

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