Jiao H, Chen Z, Hirsch A, Thiel W (2002)
Publication Type: Journal article, Original article
Publication year: 2002
Original Authors: Jiao H., Chen Z., Hirsch A., Thiel W.
Publisher: Royal Society of Chemistry
Book Volume: 4
Pages Range: 4916-4920
Journal Issue: 20
DOI: 10.1039/b205507d
Novel structures of oxa- and thia-fullerenes at various oxidation states have been computed systematically for the first time. At the B3LYP/6-31G* density functional level of theory, the most stable CO, CO CS represent cage opened structures with an eight-membered-ring orifice, bearing C=O or C=S moieties and two fused five-membered rings. On the other hand, CS, CS and CO are cage closed fullerenes. The calculated nucleus independent chemical shifts (NICS) of all these compounds are presented.
APA:
Jiao, H., Chen, Z., Hirsch, A., & Thiel, W. (2002). Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages? Physical Chemistry Chemical Physics, 4(20), 4916-4920. https://doi.org/10.1039/b205507d
MLA:
Jiao, Haijun, et al. "Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages?" Physical Chemistry Chemical Physics 4.20 (2002): 4916-4920.
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