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Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures

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    Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures
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    † School of Chemistry and ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, University of Sydney, Sydney, NSW 2006, Australia
    ‡ Department of Chemistry, Indiana University, Bloomington, Indiana 47408, United States
    *E-mail: [email protected] (A.K.); [email protected] (B.C.); [email protected] (K.R.); [email protected] (L.R.).
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2013, 117, 8, 1834–1842
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    https://doi.org/10.1021/jp312585r
    Published January 23, 2013
    Copyright © 2013 American Chemical Society
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    Abstract

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    In this study, we address the issues associated with predicting usefully accurate heats of formation for moderately-sized molecules such as corannulene and C60. We obtain a high-level theoretical heat of formation for corannulene through the use of reaction schemes that conserve increasingly larger molecular fragments between the reactants and products. The reaction enthalpies are obtained by means of the high-level, ab initio W1h thermochemical protocol, while accurate experimental enthalpies of formation for the other molecules involved in the reactions are obtained from the Active Thermochemical Tables (ATcT) network. Our best theoretical heat of formation for corannulene (ΔfH°298[C20H10(g)] = 485.2 ± 7.9 kJ mol–1) differs significantly from the currently accepted experimental value (ΔfH°298[C20H10(g)] = 458.5 ± 9.2 kJ mol–1), and this suggests that re-examination of the experimental data may be in order. We have used our theoretical heat of formation for corannulene to obtain a predicted heat of formation of C60 through reactions that involve only corannulene and planar polyacenes. Current experimental values span a range of ∼200 kJ mol–1. Our reaction enthalpies are obtained by means of double-hybrid density functional theory in conjunction with a large quadruple-ζ basis set, while accurate experimental heats of formation (or our theoretical value in the case of corannulene) are used for the other molecules involved. Our best theoretical heat of formation for C60 (ΔfH°298[C60(g)] = 2521.6 kJ mol–1) suggests that the experimental value adopted by the NIST thermochemical database (ΔfH°298[C60(g)] = 2560 ± 100 kJ mol–1) should be revised downward.

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    Comparison between HF/cc-pV{T,Q}Z and HF/cc-pV{Q,5}Z components for reactions 1–4 (Table S1); diagnostics indicating the importance of post-CCSD(T) correlation effects for the species involved in reactions 1–4 (Table S2); summary of reported experimental heats of formation for C60 (Table S3); B3-LYP/6-31G(2df,p) optimized geometries for all the species in reactions 1–8 (Table S4); and full references for ref 15 (Gaussian 09) and ref 16 (Molpro 2010) (Table S5). This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2013, 117, 8, 1834–1842
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp312585r
    Published January 23, 2013
    Copyright © 2013 American Chemical Society
    Request reuse permissions

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