Biologically active fullerene derivatives: Computations of structures, energetics, and vibrations of C60(OH)x and C60(NO2)y

✍ Scribed by Zdeněk Slanina; Xiang Zhao; Long Y. Chiang; Eiji Ōsawa

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 236 KB
• Volume: 74
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)74:3<343::aid-qua7>3.0.co;2-s

✦ Synopsis

This article reports quantum-chemical semiempirical computations of selected multihydroxy and multinitro derivatives of C . Polyhydroxylated fullerenes 60 have been known for their efficient free-radical scavenging activity and promising results in reducing the concentration of free radicals in pathological blood and in inhibiting the growth of abnormal cells. Nitro-fullerenes are directly linked to hydroxy-fullerenes as polyhydroxylated fullerenes can be produced through hydrolysis of polynitro-fullerenes. In spite of this considerable biological application potential, microscopic knowledge of the systems is very limited. This study thus supplies quantum-chemical semiempirical Ž . primarily PM3 calculations of the structure and energetics for selected hydroxy-and Ž . nitro-fullerenes. The configurational sampling of C OH extends from x s 2 to x s 36.