Calculation of the diamagnetic component of the nuclear screening constant for C, N, O and F | Zendy

Ebraheem K. A. K. | Zendy; Webb G. A. | Zendy; Witanowski M. | Zendy

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Calculation of the diamagnetic component of the nuclear screening constant for C, N, O and F

Author(s) -

Ebraheem K. A. K.,

Webb G. A.,

Witanowski M.

Publication year - 1976

Publication title -

organic magnetic resonance

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.483

H-Index - 72

eISSN - 1097-458X

pISSN - 0030-4921

DOI - 10.1002/mrc.1270080610

Subject(s) - diamagnetism , atomic orbital , gauge (firearms) , constant (computer programming) , physics , component (thermodynamics) , molecular orbital , term (time) , expression (computer science) , gauge theory , atomic physics , variable (mathematics) , quantum mechanics , mathematical physics , chemistry , computational chemistry , molecular physics , molecule , mathematics , materials science , mathematical analysis , electron , computer science , magnetic field , metallurgy , programming language

‘Local’ and ‘nonlocal’ contributions to σ d are calculated by INDO molecular orbital methods. It is demonstrated, by means of Pople's approach 5 using ‘gauge dependent’ atomic orbitals, that σ local dis effectively constant for C, N, O or F in a number of chemically different environments and that σ nonlocal dis negligible. The use of Flygare's method 12 produces a significant and variable ‘nonlocal’ contribution, which renders σ d in this formulation comparable to the gauge dependent term in Ramsey's expression.

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