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Construction and utilisation of planar graphs of two series of IPR fullerenes through the use of threefold rotational symmetry
Author(s) -
Mandal Bholanath,
Datta Kakali,
Banerjee Manas,
Mukherjee Asok K.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20693
Subject(s) - fullerene , planar , factorization , series (stratigraphy) , symmetry (geometry) , chemistry , rotational symmetry , computational chemistry , quantum number , combinatorics , mathematics , physics , quantum mechanics , organic chemistry , algorithm , geometry , computer science , paleontology , computer graphics (images) , biology
Threefold rotational symmetry has been used to develop an algorithm for the construction of planar graphs of IPR fullerenes and to factorize their characteristic polynomials. Two series of fullerenes of the formula C 60+12 n and C 60+18 n have thus been obtained. The algorithm has been shown to be useful for predicting the nature of variation of the point groups of the fullerenes with increased n , for counting the number of 13 C nuclear magnetic resonance (NMR) signals (along with their relative intensities), and also for obtaining a large part of their eigenspectra. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005