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Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30)

Publication ,  Journal Article
Richardson, SL; Baruah, T; Mehl, MJ; Pederson, MR
Published in: Chemical Physics Letters
February 14, 2005

The lower-order diamondoid hydrocarbon molecule, cyclohexamantane (C 26H30), has been recently isolated from distilled Gulf Coast petroleum. While the structure of C26H30 has been confirmed through X-ray diffraction, mass spectroscopy, and 1H/ 13C NMR spectroscopy, its vibrational Raman spectra has only been identified through an indirect comparison with the experimental Raman spectra for adamantane and diamond. We used density-functional theory (DFT) to calculate a Raman spectra whose frequencies and relative intensities are in excellent agreement with the experimental Raman spectra for C26H30, thus providing direct vibrational proof of its existence. © 2004 Elsevier B.V. All rights reserved.

Duke Scholars

Published In

Chemical Physics Letters

DOI

ISSN

0009-2614

Publication Date

February 14, 2005

Volume

403

Issue

1-3

Start / End Page

83 / 88

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 34 Chemical sciences
  • 10 Technology
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Richardson, S. L., Baruah, T., Mehl, M. J., & Pederson, M. R. (2005). Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30). Chemical Physics Letters, 403(1–3), 83–88. https://doi.org/10.1016/j.cplett.2004.12.049
Richardson, S. L., T. Baruah, M. J. Mehl, and M. R. Pederson. “Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30).” Chemical Physics Letters 403, no. 1–3 (February 14, 2005): 83–88. https://doi.org/10.1016/j.cplett.2004.12.049.
Richardson SL, Baruah T, Mehl MJ, Pederson MR. Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30). Chemical Physics Letters. 2005 Feb 14;403(1–3):83–8.
Richardson, S. L., et al. “Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30).” Chemical Physics Letters, vol. 403, no. 1–3, Feb. 2005, pp. 83–88. Scopus, doi:10.1016/j.cplett.2004.12.049.
Richardson SL, Baruah T, Mehl MJ, Pederson MR. Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30). Chemical Physics Letters. 2005 Feb 14;403(1–3):83–88.
Journal cover image

Published In

Chemical Physics Letters

DOI

ISSN

0009-2614

Publication Date

February 14, 2005

Volume

403

Issue

1-3

Start / End Page

83 / 88

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 34 Chemical sciences
  • 10 Technology
  • 03 Chemical Sciences
  • 02 Physical Sciences