Development of Software Tools to Analyze the Structure ID of C60Rn (n = 0-30)

Tatsuo TOIDA*, Katsumi UCHIDA, Tadahiro ISHII and Hirofumi YAJIMA

Department of Applied Chemistry, Faculty of Science, Tokyo University of Science
Kagurazaka, Shinjuku-ku, Tokyo 162-8601

(Received: October 24, 2005; Accepted for publication: February 10, 2006; Published on Web: August 18, 2006)

The structure ID that is 8 digits hexadecimal index (30 bits width) corresponding to any adduct patterns on 30 kinds of hex-hex double bond of C60 fullerene is classified to the Minor structure ID which is impossible to distinguish and the Major structure ID which is representative for the Minor structure IDs. The Major structure ID is the index without duplications of structural isomers and is able to compare any two adduct patterns directly. In this study the software tools to visualize the structure ID for the Schlegel diagram (SVG 1.1) or 3-dimensional geometry (PDB) are developed and the hyperlinks to these graphics for all structures are provided. The tools are able to input any adduct patterns in graphical user interface and immediately output the Major structure ID and its enantiomeric Major structure ID. It is also possible to display the adductable sites under steric hindrance and to rotate the Schlegel diagram while sustaining its network topology.

Keywords: Fullerene, Structure ID, Index, Schlegel diagram


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