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On the C 60 carbyne links (from 2 1 2 to 6 3 2 )
Author(s) -
Dobrowolski Jan Cz.,
Mazurek Aleksander P.
Publication year - 1999
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(1999)75:4/5<839::aid-qua49>3.0.co;2-9
Subject(s) - carbyne , catenane , chemistry , molecule , ab initio , crystallography , type (biology) , maxima and minima , computational chemistry , topology (electrical circuits) , stereochemistry , combinatorics , mathematics , organic chemistry , ecology , mathematical analysis , carbene , biology , catalysis
The structure and stability of catecarbynes, i.e., nonlinear C 60 carbynes of the link (catenane) type, have been established by ab initio calculations. For each C 60 catecarbyne topological type examined, the energy changes evaluated with the components size varying in the series (C 60−2 n C 2 n ), where 20≥ n ≥5, which exhibit one to several minima, have been shown to depend on the number of crossings and structure type. For the 2 1 2 C 60 catecarbyne, the lowest structure is built from two cyclic carbynes of the same size but, for the 4 1 2 C 60 catecarbyne, the two minimum energy structures are those composed of the C 24 and C 36 cycles and the 4 1 2 C 30 C 30 molecule is the local maximum structure. For the 5 1 2 C 60 catecarbyne, the minimum energy structure is constructed from the C 20 and C 40 cycles and the local maximum structure is formed when the first and the second cycles have 42 and 18 C atoms, respectively. The six‐crossings catecarbynes (6 1 2 , 6 2 2 , and 6 3 2 ) exhibit an even more complex behavior. Such relationships show that, for the same topological catenane type with several crossings, some structures may be more stable by several hundreds of kilocalories/mole than others. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 839–846, 1999