computational termochemistry study of the c80 isomers and their endo lanthanum complexes by applying homodesmotic and isodesmic reactions计算termochemistry c80同分异构体的研究及其endo镧配合物通过应用homodesmotic和等键反应.pdfVIP

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computational termochemistry study of the c80 isomers and their endo lanthanum complexes by applying homodesmotic and isodesmic reactions计算termochemistry c80同分异构体的研究及其endo镧配合物通过应用homodesmotic和等键反应.pdf

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computational termochemistry study of the c80 isomers and their endo lanthanum complexes by applying homodesmotic and isodesmic reactions计算termochemistry c80同分异构体的研究及其endo镧配合物通过应用homodesmotic和等键反应

Molecules 2012, 17, 14588-14601; doi:10.3390/molecules171214588 OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions Citlalli Rios and Roberto Salcedo * Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaría, 04510, Coyoacán, Ciudad de México, Mexico * Author to whom correspondence should be addressed; E-Mail: salcedo@servidor.unam.mx; Tel.: +52-55-5622-4600. Received: 9 October 2012; in revised form: 5 November 2012 / Accepted: 28 November 2012 / Published: 7 December 2012 Abstract: C80 is a fullerene species which appears in different isomeric configurations. A general homodesmotic reaction previously designed to study the energy of fullerenes was implemented, in order to analyze the energy of this family of isomers. These results concur with some of the experimental data, but energy differences referring to all the configurations yield novel propositions about their particular behavior. The corresponding lanthanum complexes are also analyzed here and a new isodesmic reaction was designed for this particular case. Keywords: fullerenes; C80 isomers; theoretical calculations; endohedral complexes; homodesmotic and isodesmic reactions 1. Introduction Large fullerenes other than C60 and C70 have not been industrially produced because they are