Pregled bibliografske jedinice broj: 201101
Determination of the absolute configuration of flexible molecules by ab initio ORD calculations: a case study with Cytoxazones and Isocytoxazones
Determination of the absolute configuration of flexible molecules by ab initio ORD calculations: a case study with Cytoxazones and Isocytoxazones // Journal of organic chemistry, 70 (2005), 17; 6557-6563 (međunarodna recenzija, članak, znanstveni)
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Naslov
Determination of the absolute configuration of flexible molecules by ab initio ORD calculations: a case study with Cytoxazones and Isocytoxazones
Autori
Giorgio, Egidio ; Roje, Marin ; Tanaka, Katsunori ; Hameršak, Zdenko ; Šunjić, Vitomir ; Nakanishi, Koji ; Rosini, Carlo ; Berova, Nina
Izvornik
Journal of organic chemistry (0022-3263) 70
(2005), 17;
6557-6563
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
absolute configuration; flexible molecules; ORD calculations; Cytoxazones; Isocytoxazones
Sažetak
Ab initio calculations of the optical rotatory power of the natural cytokine modulator cytoxazone 1 and its trans-diastereomer 2, as well as the structural isomers cis-3 and trans-4 isocytoxazones, have been performed at four different wavelengths (589, 546, 435, and 405 nm) by Density Functional Theory. The calculation of ORD curves provides a reliable method for the assignment of absolute configuration of these conformationally flexible molecules. The absolute configurations of isocytoxazones has been established as (+)-(4R, 5S)-cis-3 and (+)-(4S, 5S)-trans-4.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
- MEDLINE
