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Theoretical study on the structures and electronic spectra of C 120 O n ( n =1,2)
Author(s) -
Tian WeiQuan,
Ren AiMin,
Feng JiKang,
Guo JingFu,
Sun ChiaChung
Publication year - 2000
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 - 10.1002/1097-461x(2000)79:5<291::aid-qua4>3.0.co;2-p
Subject(s) - zindo , chemistry , spectral line , crystallography , furan , ring (chemistry) , fullerene , symmetry (geometry) , monomer , double bond , molecule , computational chemistry , stereochemistry , physics , geometry , organic chemistry , quantum mechanics , mathematics , polymer
ZINDO series calculations have been carried out to study the double‐cage oxides C 120 O n ( n =1,2). The results show that the formation of a furan ring by the bridge‐bond between the two cages connected the two C 60 fullerene units and formed the C 120 O with C 2 v symmetry. C 120 O 2 has two isomers with C 2 v symmetry depending on either 6–6 or 6–5 connection between the two cages. Two furan rings and a pure four‐member ring form in this molecule. The formation of C 120 O assuages the constraint of epoxide structure in C 60 O, shortens the distance of the monomers, and produces some finite interaction between the two balls. More bonding in C 120 O 2 shortens the distance of the two cages further and brings about stronger interaction. However, the two cages in C 120 O n ( n =1,2) behave somehow independently that the electronic spectra of C 120 O n ( n =1,2) are similar to those of C 60 . The 6–6 connection isomer of C 120 O 2 is more stable; its spectra are in good agreement with those of the experiment. The calculated electronic spectra of C 120 O not only are in good agreement with the experiment in the ultraviolet region but also get some weak peaks in the visible region (>400 nm) not observed in experiment. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 291–307, 2000