Structures and stabilities of hydroazafullerenes C 60−n(NH) n (n=2–3)

The structures and stabilities of C 60−n(NH) n ( n=2–3) isomers have been investigated by AM1 and B3LYP/6-31G* methods. The lowest energy structure of C 58(NH) 2 is 1,9/16,17-isomer, in which the second pair of N and H substitute and add, respectively, on a 6–6 bond located on the equator. The most...

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Published inJournal of molecular structure. Theochem Vol. 728; no. 1; pp. 225 - 229
Main Authors Liang, Yunxiao, Shang, Zhenfeng, Xu, Xiufang, Zhao, Xuezhuang
Format Journal Article
LanguageEnglish
Published Elsevier B.V 2005
Subjects
C 60− n(NH) n
Hydroazafullerene
Stability
Structure
Stability
C 60− n (NH) n
Hydroazafullerene
Structure
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Summary:The structures and stabilities of C 60−n(NH) n ( n=2–3) isomers have been investigated by AM1 and B3LYP/6-31G* methods. The lowest energy structure of C 58(NH) 2 is 1,9/16,17-isomer, in which the second pair of N and H substitute and add, respectively, on a 6–6 bond located on the equator. The most stable isomer of C 57(NH) 3 contains a pyrrole moiety, the driving force governing the stabilities of C 57(NH) 3 isomers may be the formation of the local aromatic substructure. The calculations indicate that N and H atoms contiguously substitute and add, respectively, on the adjacent 6–6 double bond that is energetically unfavorable.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2005.06.003