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Title: | Quantum-Chemical Calculation and Spectroscopic Study if π-Conjugation Pathway in NH-Tautomers of Corrole Free Bases | Authors: | Klenitsky, D., V Gladkov, L. L. Vershilovskaya, I. V. Petrova, D., V Semeikin, A. S. MAES, Wouter Kruk, M. M. |
Issue Date: | 2022 | Publisher: | SPRINGER | Source: | Journal of Applied Spectroscopy, 88 (6) , p. 1111 -1118 | Abstract: | The pi-conjugation pathways were identtfied and the degrees of aromaticity for NH-tautomers of corrole free bases were determined by quantum chemistry methods and absorption spectroscopy. The macrocycle skeletal atoms participated differently in the formation of the pi-conjugation pathway. It was supposed that conjugation pathways consisting of 18 pi-electrons were dominant. At the same time, each of two NH-tautomers possessed its own distinct pi-conjugation pathway, which caused their degrees of aromaticity to differ. It was shown that the peripheral substitution architecture of the macrocycle influenced the degree of aromaticity. A method for controlling the equilibrium between the two NH-tautomers that consisted of designing the electron-density distribution in the macrocycle that was characteristic of one of the tautomers was proposed and proved experimentally. | Notes: | Kruk, MM (corresponding author), Belarusian State Technol Univ, Minsk, BELARUS. llglad@tut.by; krukmikalai@yahoo.com; dar.isuct@yandex.ru; wouter.maes@unhasselt.be; m.kruk@belstu.by |
Keywords: | corrole free bases;NH-tautomer;pi-conjugation;aromaticity;absorption spectrum | Document URI: | http://hdl.handle.net/1942/36673 | ISSN: | 0021-9037 | e-ISSN: | 1573-8647 | DOI: | 10.1007/s10812-022-01287-8 | ISI #: | WOS:000742605500001 | Rights: | 2022, Springer Science Business Media, LLC, part of Springer Nature | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2023 |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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QUANTUM-CHEMICAL CALCULATION AND SPECTROSCOPIC.pdf | Peer-reviewed author version | 1.6 MB | Adobe PDF | View/Open |
s10812-022-01287-8.pdf Restricted Access | Published version | 1.21 MB | Adobe PDF | View/Open Request a copy |
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