Pseudo-Jahn-Teller Effect in Natural Compounds and Its Possible Role in Straintronics I: Hypericin a...
Pseudo-Jahn-Teller Effect in Natural Compounds and Its Possible Role in Straintronics I: Hypericin and Its Analogs
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Switzerland: MDPI AG
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English
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Switzerland: MDPI AG
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The distortions and instability of high-symmetry configurations of polyatomic systems in nondegenerate states are usually ascribed to the pseudo-Jahn-Teller effect (PJTE). The geometries of hypericin, isohypericin, and fringelite D were optimized within various symmetry groups. Group-theoretical treatment and (TD-)DFT calculations were used to iden...
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Full title
Pseudo-Jahn-Teller Effect in Natural Compounds and Its Possible Role in Straintronics I: Hypericin and Its Analogs
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TN_cdi_doaj_primary_oai_doaj_org_article_636255693fb443be90aba4877048198d
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_636255693fb443be90aba4877048198d
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ISSN
1420-3049
E-ISSN
1420-3049
DOI
10.3390/molecules29235624
