Yanai, Hikaru 
; Terajima, Yoshihiko ; Kleemiss, Florian ; Grabowsky, Simon ; Matsumoto, Takashi
Alternative Links zum Volltext:DOIVerlag
| Dokumentenart: | Artikel |
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| Titel eines Journals oder einer Zeitschrift: | Chemistry – A European Journal |
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| Verlag: | WILEY-V C H VERLAG GMBH |
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| Ort der Veröffentlichung: | WEINHEIM |
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| Band: | 29 |
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| Nummer des Zeitschriftenheftes oder des Kapitels: | 15 |
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| Datum: | 2023 |
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| Institutionen: | Chemie und Pharmazie > Zentrale Analytik |
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| Identifikationsnummer: | | Wert | Typ |
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| 10.1002/chem.202203538 | DOI |
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| Stichwörter / Keywords: | NONLINEAR-OPTICAL PROPERTIES; NATURAL RESONANCE THEORY; X-RAY; PUSH-PULL; AMIDE; CONSTITUTION; DIFFRACTION; COLOR; bond alternations; bond lengths; complementary bonding analysis; polyenes; quantum crystallography |
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| Dewey-Dezimal-Klassifikation: | 500 Naturwissenschaften und Mathematik > 540 Chemie |
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| Status: | Veröffentlicht |
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| Begutachtet: | Ja, diese Version wurde begutachtet |
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| An der Universität Regensburg entstanden: | Ja |
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| Dokumenten-ID: | 75886 |
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Web of Science
Zusammenfassung
We have synthesised several push-pull substituted conjugated polyenes and determined their accurate C-C bond lengths and charge-density distributions by utilising quantum crystallographic techniques. In a series of alkene, dienes, and triene bearing two (trifluoromethyl)sulfonyl (triflyl) groups on the terminal carbon atom, unique reversal of the bond-length alternation (BLA) order has been ...
Zusammenfassung
We have synthesised several push-pull substituted conjugated polyenes and determined their accurate C-C bond lengths and charge-density distributions by utilising quantum crystallographic techniques. In a series of alkene, dienes, and triene bearing two (trifluoromethyl)sulfonyl (triflyl) groups on the terminal carbon atom, unique reversal of the bond-length alternation (BLA) order has been observed. This is a pronounced aberration from the molecular structure predicted by the Lewis-structure-based neutral resonance structure. Such reversal of BLA order has not been observed in push-pull compounds bearing conventional electron-withdrawing groups such as carbonyl and cyano groups instead of triflyl groups. Bonding behaviour of both normal and reversed bond length alternating systems has been revealed by complementary bonding analysis using several bond descriptors based on the experimentally fitted wavefunctions.
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