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

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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Bibliographic Details
Main Authors: Natalia V. Tverdova, Nina I. Giricheva, Vladimir E. Maizlish, Nikolay E. Galanin, Georgiy V. Girichev
Format: Article
Language:English
Published: MDPI AG 2022-11-01
Series:International Journal of Molecular Sciences
Subjects:
gas electron diffraction
mass spectrometry
DFT calculations
IR spectrum
molecular structure
4-(4-tritylphenoxy)phthalonitrile
Online Access:https://www.mdpi.com/1422-0067/23/22/13922

Internet

https://www.mdpi.com/1422-0067/23/22/13922

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