Electronic structures of 1,2- and 1,4-C60X2n derivatives with n = 1, 2, 4, 6, 8, 10, 12, 18, 24, and 30

Autor:	Tadamichi Fukunaga, David A. Dixon, Nobuyuki Matsuzawa
Rok vydání:	1992
Předmět:	chemistry.chemical_classification Double bond Chemistry General Engineering MNDO Electronic structure Atomic cluster Crystallography Interaction potential Cyclohexatriene Computational chemistry Moiety Molecule Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry. 96:10747-10756
ISSN:	1541-5740 0022-3654
Popis:	Addition to C 60 has been predicted to occur at the 1,2- and 1,4-positions of a cyclohexatriene moiety. The geometric and electronic structures of 1,2- and 1,4-C 60 X 2n 's (X=H, F, Cl, Br and I; n=1, 2, 4, 6, 8, 10, 12, 18, 24, and 30) were calculated with the semiempirical MNDO/AM1 method. The calculated geometries for the 1,2-C 60 X 2n 's show that for 12≥n≥6, nonbonded interactions due to addition to neighboring double bonds lead to destabilized structures
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::81271e5127eb56bf06b8e773a8a11553 https://doi.org/10.1021/j100205a031 Zobrazit plný text záznamu