Molecular Structure, Vibrational Spectrum and Conformational Properties of 4-(4-Tritylphenoxy)phthalonitrile-Precursor for Synthesis of Phthalocyanines with Bulky Substituent

By DFT method with B3LYP, PBE, CAM-B3LYP, and B97D functionals, it was found that the molecule 4-(4-tritylphenoxy)phthalonitrile (TPPN) has four conformers. The geometric structure, vibrational frequencies, electronic characteristics, and thermodynamic functions of conformers, as well as the structu...

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Detalles Bibliográficos
Autores principales: Tverdova, Natalia V., Giricheva, Nina I., Maizlish, Vladimir E., Galanin, Nikolay E., Girichev, Georgiy V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9696030/
https://www.ncbi.nlm.nih.gov/pubmed/36430400
http://dx.doi.org/10.3390/ijms232213922

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9696030/
https://www.ncbi.nlm.nih.gov/pubmed/36430400
http://dx.doi.org/10.3390/ijms232213922

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