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Digitale Medien

Theoretical study of the in-plane components of the 13C shielding tensors in condensed aromatic hydrocarbons (1987)

Facelli, Julio C. ; Grant, David M.

Springer

Theoretical chemistry accounts 71 (1987), S. 277-288

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ISSN: 1432-2234

Schlagwort(e): Shielding tensors ; MNDO ; Bond orders ; Aromaticity

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The Pople model for chemical shielding is applied to calculate the in-plane components of the 13C shielding tensors of condensed aromatic hydrocarbons. The wave functions are evaluated using the MNDO method and the calculated results are supported by the very good agreement with the experimental results in the few cases in which experimental information is available. The relationship found between the calculated bond orders and the in-plane components of the 13C shielding tensors suggest that the experimental study of the 13C shielding tensors in these compounds may provide a powerful technique for studying aromaticity. The in-plane components are found to be directly affected by the degree of delocalization of the π-electrons in the adjacent bonds. Rules are given for estimating the orientation of the two in-plane components of the shielding tensor.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00529099

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Digitale Medien

A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings (1990)

Facelli, Julio C. ; Grant, David M. ; Bouman, Thomas D. ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 11 (1990), S. 32-44

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: The individual gauge for localized orbitals (IGLO) and localized orbital/local origin (LORG) methods for the calculation of chemical shieldings are compared from their theoretical and computational viewpoints. A detailed analysis of the fluorine α-substituent effect in a series of fluoromethanes is given in terms of the IGLO and LORG bond contributions. The performance of both methods is discussed for molecular systems of fairly different sizes.

Zusätzliches Material: 1 Ill.