caa a22 4500 469053631 CHVBK 20180323132837.0 cr unu---uuuuu 170328e19921001xx s 000 0 eng 10.1007/BF00130402 doi (NATIONALLICENCE)springer-10.1007/BF00130402 Heterofullerenes: Structure and property predictions, possible uses and synthesis proposals [Elektronische Daten] [Heinrich Karfunkel, Thomas Dressler, Andreas Hirsch] Summary: Substituting carbon atoms of fullerenes by heteroatoms and vacancies will lead to new and yet unknown spherical-shaped molecules termed hereafter as heterofullerenes. The enormous structural diversity of these molecules is investigated and their structural, electronic and thermochemical properties are predicted using semiempirical computations. Computational results for complexes with ions lead to the hypothesis that these molecules behave like microscopic Faraday cages in which the electrons concentrate on the outer side of the sphere. It is predicted that some of these heterofullerenes are structurally and electronically similar to phthalocyanines and related molecules but offer many additional advantages. Potential uses such as adding heterofullerenes to fullerene materials, as superior starting materials for the fabrication of diamonds, as catalysts in hydrogenation reactions, as components of materials dominated until now by phthalocyanines, etc., are discussed. Simple synthetic routes to these compounds that are based on minor alternations of existing methods for fullerene production are proposed. On the basis of the thermochemical calculations, we believe that the most promising possibility consists of using metal cyanide/graphite composite target rods instead of pure graphite rods as in a conventional fullerene synthesis. ESCOM Science Publishers B.V., 1992 Azafullerenes nationallicence AMI computations nationallicence Reduced azafullerenes nationallicence Phthalocyanines nationallicence Material science nationallicence Diamond synthesis nationallicence Karfunkel Heinrich Ciba-Geigy AG, KB-IT, R-1008.823, CH-4002, Basel, Switzerland aut Dressler Thomas IBM Germany, W-7000, Stuttgart 80, Germany aut Hirsch Andreas University of Tübingen, Auf der Morgenstelle 18, W-7400, Tübingen, Germany aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 521-535 0920-654X 6:5<521 1992 6 10822 https://doi.org/10.1007/BF00130402 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00130402 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Karfunkel Heinrich Ciba-Geigy AG, KB-IT, R-1008.823, CH-4002, Basel, Switzerland aut NATIONALLICENCE 700 1- Dressler Thomas IBM Germany, W-7000, Stuttgart 80, Germany aut NATIONALLICENCE 700 1- Hirsch Andreas University of Tübingen, Auf der Morgenstelle 18, W-7400, Tübingen, Germany aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 521-535 0920-654X 6:5<521 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer