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  Is NMR the tool to characterize the structure of C-20 isomers?

Romero, A. H., Sebastiani, D., Ramirez, R., & Kiwi, M. (2002). Is NMR the tool to characterize the structure of C-20 isomers? Chemical Physics Letters, 366(1-2), 134-140. doi:10.1016/S0009-2614(02)01555-5.

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 Creators:
Romero, A. H., Author
Sebastiani, Daniel1, Author              
Ramirez, R., Author
Kiwi, M., Author
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 Abstract: We investigate the feasibility of using nuclear magnetic resonance (NMR) chemical shift calculations as a tool to provide structural information for C-20 fullerene type molecules. NMR chemical shifts are extremely sensitive to the local chemical environment of an atom, reflecting unambiguously its bond lengths and angles as well as its hybridization. Thus, they can distinguish between the different isomers that are candidates for the ground state of this molecule. We calculate the NMR shifts for several C-20 isomers and show that NMR constitutes a potential tool to discriminate and identify experimentally a particular C-20 molecular conformation, and also the level of theory which best describes the experimental structure. (C) 2002 Elsevier Science B.V. All rights reserved.

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Language(s): eng - English
 Dates: 2002-11-25
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28465
ISI: 000179253000021
Other: P-02-142
DOI: 10.1016/S0009-2614(02)01555-5
 Degree: -

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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 366 (1-2) Sequence Number: - Start / End Page: 134 - 140 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241