A tight-binding treatment for 13C NMR spectra of fullerenes

T. Heine; G. Seifert; P. W. Fowler; F. Zerbetto

doi:10.1021/jp9923062

A tight-binding treatment for ¹³C NMR spectra of fullerenes

T. Heine, G. Seifert, P. W. Fowler, F. Zerbetto

Department of Chemistry

Research output: Contribution to journal › Article

52 Citations (Scopus)

Abstract

The DFTB (density-functional based tight-binding) method is used as a basis for simulating ¹³C NMR spectra of fullerenes and fullerene molecules. Magnetic shieldings are computed as sums of orbital contributions with the IGLO (individual gauge for local orbitals) method. This method is applied to the experimentally characterized fullerenes from C₆₀ to C₈₄. With one scaling parameter, qualitative agreement with experimental patterns and discrimination between alternative isomeric possibilities are achieved. A correlation between local geometry and calculated shift for atoms in pentagon sites is reported.

Original language	English
Pages (from-to)	8738-8746
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	103
Issue number	43
DOIs	https://doi.org/10.1021/jp9923062
Publication status	Published - 1999 Oct 28

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

Access to Document

10.1021/jp9923062

Fingerprint Dive into the research topics of 'A tight-binding treatment for <sup>13</sup>C NMR spectra of fullerenes'. Together they form a unique fingerprint.

Cite this

Heine, T., Seifert, G., Fowler, P. W., & Zerbetto, F. (1999). A tight-binding treatment for ¹³C NMR spectra of fullerenes. Journal of Physical Chemistry A, 103(43), 8738-8746. https://doi.org/10.1021/jp9923062

@article{82533a6d3c1847cb9ab54d840f02506f,

title = "A tight-binding treatment for 13C NMR spectra of fullerenes",

abstract = "The DFTB (density-functional based tight-binding) method is used as a basis for simulating 13C NMR spectra of fullerenes and fullerene molecules. Magnetic shieldings are computed as sums of orbital contributions with the IGLO (individual gauge for local orbitals) method. This method is applied to the experimentally characterized fullerenes from C60 to C84. With one scaling parameter, qualitative agreement with experimental patterns and discrimination between alternative isomeric possibilities are achieved. A correlation between local geometry and calculated shift for atoms in pentagon sites is reported.",

author = "T. Heine and G. Seifert and Fowler, {P. W.} and F. Zerbetto",

year = "1999",

month = oct,

day = "28",

doi = "10.1021/jp9923062",

language = "English",

volume = "103",

pages = "8738--8746",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "43",

}

TY - JOUR

T1 - A tight-binding treatment for 13C NMR spectra of fullerenes

AU - Heine, T.

AU - Seifert, G.

AU - Fowler, P. W.

AU - Zerbetto, F.

PY - 1999/10/28

Y1 - 1999/10/28

N2 - The DFTB (density-functional based tight-binding) method is used as a basis for simulating 13C NMR spectra of fullerenes and fullerene molecules. Magnetic shieldings are computed as sums of orbital contributions with the IGLO (individual gauge for local orbitals) method. This method is applied to the experimentally characterized fullerenes from C60 to C84. With one scaling parameter, qualitative agreement with experimental patterns and discrimination between alternative isomeric possibilities are achieved. A correlation between local geometry and calculated shift for atoms in pentagon sites is reported.

AB - The DFTB (density-functional based tight-binding) method is used as a basis for simulating 13C NMR spectra of fullerenes and fullerene molecules. Magnetic shieldings are computed as sums of orbital contributions with the IGLO (individual gauge for local orbitals) method. This method is applied to the experimentally characterized fullerenes from C60 to C84. With one scaling parameter, qualitative agreement with experimental patterns and discrimination between alternative isomeric possibilities are achieved. A correlation between local geometry and calculated shift for atoms in pentagon sites is reported.

UR - http://www.scopus.com/inward/record.url?scp=0001539024&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001539024&partnerID=8YFLogxK

U2 - 10.1021/jp9923062

DO - 10.1021/jp9923062

M3 - Article

AN - SCOPUS:0001539024

VL - 103

SP - 8738

EP - 8746

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 43

ER -