Next Article in Journal
Food Ingredient Extracts of Cyclopia subternata (Honeybush): Variation in Phenolic Composition and Antioxidant Capacity
Previous Article in Journal
Stoichiometric and Catalytic Synthesis of Alkynylphosphines
Article Menu

Article Versions

Export Article

Open AccessArticle
Molecules 2012, 17(12), 14588-14601; doi:10.3390/molecules171214588

Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

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.
Received: 9 October 2012 / Revised: 5 November 2012 / Accepted: 28 November 2012 / Published: 7 December 2012
Download PDF [842 KB, 18 June 2014; original version 18 June 2014]   |  

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 fullerenes; C80 isomers; theoretical calculations; endohedral complexes; homodesmotic and isodesmic reactions
Figures

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Rios, C.; Salcedo, R. Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions. Molecules 2012, 17, 14588-14601.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top