Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/36673
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dc.contributor.authorKlenitsky, D., V-
dc.contributor.authorGladkov, L. L.-
dc.contributor.authorVershilovskaya, I. V.-
dc.contributor.authorPetrova, D., V-
dc.contributor.authorSemeikin, A. S.-
dc.contributor.authorMAES, Wouter-
dc.contributor.authorKruk, M. M.-
dc.date.accessioned2022-02-17T14:28:56Z-
dc.date.available2022-02-17T14:28:56Z-
dc.date.issued2022-
dc.date.submitted2022-02-16T10:50:39Z-
dc.identifier.citationJournal of Applied Spectroscopy, 88 (6) , p. 1111 -1118-
dc.identifier.urihttp://hdl.handle.net/1942/36673-
dc.description.abstractThe 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.-
dc.description.sponsorshipThe work was fi nancially supported by the Republic of Belarus State Program of Scientifi c Research "Convergence-2025" (subprogram Interdisciplinary Research and New Emerging Technologies, Task 3.03.10 NIR2).-
dc.language.isoen-
dc.publisherSPRINGER-
dc.rights2022, Springer Science Business Media, LLC, part of Springer Nature-
dc.subject.othercorrole free bases-
dc.subject.otherNH-tautomer-
dc.subject.otherpi-conjugation-
dc.subject.otheraromaticity-
dc.subject.otherabsorption spectrum-
dc.titleQuantum-Chemical Calculation and Spectroscopic Study if π-Conjugation Pathway in NH-Tautomers of Corrole Free Bases-
dc.typeJournal Contribution-
dc.identifier.epage1118-
dc.identifier.issue6-
dc.identifier.spage1111-
dc.identifier.volume88-
local.format.pages8-
local.bibliographicCitation.jcatA1-
dc.description.notesKruk, MM (corresponding author), Belarusian State Technol Univ, Minsk, BELARUS.-
dc.description.notesllglad@tut.by; krukmikalai@yahoo.com; dar.isuct@yandex.ru;-
dc.description.noteswouter.maes@unhasselt.be; m.kruk@belstu.by-
local.publisher.placeONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.identifier.doi10.1007/s10812-022-01287-8-
dc.identifier.isiWOS:000742605500001-
local.provider.typewosris-
local.description.affiliation[Klenitsky, D., V; Vershilovskaya, I. V.; Kruk, M. M.] Belarusian State Technol Univ, Minsk, BELARUS.-
local.description.affiliation[Gladkov, L. L.] Belarusian State Acad Commun, Minsk, BELARUS.-
local.description.affiliation[Petrova, D., V; Semeikin, A. S.] Ivanovo State Univ Chem & Technol, Ivanovo, Russia.-
local.description.affiliation[Maes, W.] Hasselt Univ, Inst Mat Res IMO IMOMEC, Diepenbeek, Belgium.-
local.uhasselt.internationalyes-
item.validationecoom 2023-
item.contributorKlenitsky, D., V-
item.contributorGladkov, L. L.-
item.contributorVershilovskaya, I. V.-
item.contributorPetrova, D., V-
item.contributorSemeikin, A. S.-
item.contributorMAES, Wouter-
item.contributorKruk, M. M.-
item.accessRightsOpen Access-
item.fullcitationKlenitsky, D., V; Gladkov, L. L.; Vershilovskaya, I. V.; Petrova, D., V; Semeikin, A. S.; MAES, Wouter & Kruk, M. M. (2022) Quantum-Chemical Calculation and Spectroscopic Study if π-Conjugation Pathway in NH-Tautomers of Corrole Free Bases. In: Journal of Applied Spectroscopy, 88 (6) , p. 1111 -1118.-
item.fulltextWith Fulltext-
crisitem.journal.issn0021-9037-
crisitem.journal.eissn1573-8647-
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