NDLI: Cyclopentadienyl type η$^{5}$-π-complexes of C$_{60}$ fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 methodof C$_{60}$ fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 method

Content Provider	Springer Nature Link
Author	Chistyakov, A. L. Stankevich, I. V.
Copyright Year	1997
Abstract	The results of MNDO/PM3 calculations of η$^{5}$-π-C$_{60}$R$_{5}$M complexes (R=H and Ph; M=Tl and In) are reported. Local energy minima and geometric parameters as well as the heats of formation and ionization potentials were determined for all systems in question. The nature of chemical M—pent bonding (pent is the pentagonal face) is discussed. The results of calculations are compared with experimental data that confirm our predictions about the possibility of existence of stable cyclopentadienyl type η$^{5}$-π-complexes of C$_{60}$ fullerence derivatives. The stability of the C$_{60}$In$_{12}$ complex with theI $_{ h }$ symmetry, in which the In atoms are coordinated to each of 12 pentagonal faces of C$_{60}$ fullerene, was estimated. The energy of the In—pent bond (62.4 kcal mol$^{−1}$) is close to that in C$_{60}$H$_{5}$In (64.5 kcal mol$^{−1}$).
Starting Page	1832
Ending Page	1837
Page Count	6
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	46
Issue Number	11
e-ISSN	15739171
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	1997-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	fullerene, π-complexes, thallium, indium quantum-chemical calculation, MNDO/PM3 method Chemistry/Food Science Inorganic Chemistry Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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