Skip NavigationSkip to Content
Return Return to Search Results

Structure, stability, and NMR properties of lower fullerenes C-38-C-50 and azafullerene C44N6

  1. Author:
    Sun, G. Y.
    Nicklaus, M. C.
    Xie, R. H.

  2. Author Address

    NCI, Med Chem Lab, CCR, DHHS,NIH, Ft Detrick, MD 21702 USA. NIST, Gaithersburg, MD 20899 USA Nicklaus, MC, NCI, Med Chem Lab, CCR, DHHS,NIH, 376 Boyles St, Ft Detrick, MD 21702 USA
    1. Year: 2005
    2. Date: MAY 26
  2. Journal: Journal of Physical Chemistry A
    1. 109
    2. 20
    3. Pages: 4617-4622
  4. Type of Article: Article
  1. Abstract:

    A systematic survey of the complete set of isomers of fullerenes C-38, C-40, C-42, C-44, C-46, C-48, C-50 and azafullerene C44N6 is reported. All isomeric structures were optimized using first-principle density functional theory at the B3LYP/6-31G* level. The isomeric structures with the lowest energies are C-38:17, C-40:38, C-42:45, C-44:75, C-44:89, C-46:109, C-48:171, and C-50:270. The ground-state structure of the azafullerene C44N6 in the framework Of C-50:270 has D-3 symmetry. The C-13 NMR chemical shifts and nucleus-independent chemical shifts (NICS) for the stable isomers of each fullerene are presented

    See More

  1. Keywords:

External Sources

  1. View record in Web of Science®
  2. WOS: 000229296200026

Library Notes

  1. No notes added.
NCI at Frederick

You are leaving a government website.

This external link provides additional information that is consistent with the intended purpose of this site. The government cannot attest to the accuracy of a non-federal site.

Linking to a non-federal site does not constitute an endorsement by this institution or any of its employees of the sponsors or the information and products presented on the site. You will be subject to the destination site's privacy policy when you follow the link.

ContinueCancel