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

Autor:	Natalia V. Tverdova, Nina I. Giricheva, Vladimir E. Maizlish, Nikolay E. Galanin, Georgiy V. Girichev
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	gas electron diffraction mass spectrometry DFT calculations IR spectrum molecular structure 4-(4-tritylphenoxy)phthalonitrile Biology (General) QH301-705.5 Chemistry QD1-999
Zdroj:	International Journal of Molecular Sciences, Vol 23, Iss 22, p 13922 (2022)
Druh dokumentu:	article
ISSN:	1422-0067 1661-6596
DOI:	10.3390/ijms232213922
Popis:	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 structure and energy of transition states, were determined. IR spectrum of TPPN film contains vibrational bands belonging to different conformers. The assignment of bands was performed basing the distribution of normal vibration energy on internal coordinates. A synchronous electron diffraction/mass spectrometric experiment was performed to determine the structure of conformers in a saturated TPPN vapor. The elemental composition of the ions recorded in the mass spectrum indicates the thermal stability of TPPN at least up to T = 200 °C. The difference in the structure of tetrasubstituted metal phthalocyanines, which can be synthesized from different TPPN conformers, has been shown.
Databáze:	Directory of Open Access Journals
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