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Vibration and NMR spectra of dihedral fullerenes
Author(s) -
Tang Au Chin,
Li An Yong
Publication year - 1998
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/(sici)1097-461x(1998)68:3<211::aid-qua7>3.0.co;2-y
Subject(s) - dihedral angle , fullerene , raman spectroscopy , chemistry , spectral line , vibration , dihedral group , computational chemistry , nuclear magnetic resonance , decomposition , molecular physics , crystallography , physics , hydrogen bond , quantum mechanics , molecule , group (periodic table) , organic chemistry
With the help of the topological structures of the dihedral ( D p , D ph , D pd ; p =5, 6) fullerenes, we have derived the formulas for the decomposition of their nuclear motions into irreducible representations. So their infrared and Raman active modes have been obtained. Furthermore, by use of the concept of the representative patch we have also derived their nuclear magnetic resonance spectra. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 211–217, 1998