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Eichinvariante Berechnung des Diamagnetismus und der chemischen Verschiebung (1980)

Sternberg, Ulrich ; Salzer, Klaus ; Pfeifer, Harry ; [et al.]

Springer

Monatshefte für Chemie 111 (1980), S. 505-516

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ISSN: 1434-4475

Keywords: Chemical shift ; theoretical calculation ; Diamagnetism ; Gauge invariance

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The procedure derived in1–6 was used to calculate the magnetic susceptibilities and the magnetic shielding of a series of diamagnetic molecules (CH4, C2H6, C2H4, C2H2, and HCN). The model requires only the knowledge of the unperturbed electron density. An incrementary treatment of the susceptibility-and shielding tensors is based on a partition of the electron density into localized parts. The values obtained by this procedure are in good agreement with experimental results in the case of susceptibilities and magnetic protonshieldings. The results for the13C-shielding however are not satisfactory.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00903247

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