By M. Jain, A. Gupta, M. Kumar, R. Gupta

ISBN-10: 3540231137

ISBN-13: 9783540231134

ISBN-10: 354044694X

ISBN-13: 9783540446941

The quantity II/27A has been divided into 3 subvolumes based on the periods of compounds:

Subvolume A: Diamagnetic susceptibility and magnetic anisotropy of inorganic and organometallic compounds; Subvolume B: Diamagnetic susceptibility of natural compounds (Part 1); Subvolume C: Diamagnetic susceptibility and magnetic anisotropy of natural compounds (Part 2).

The facts offered during this quantity are in line with the literature survey of the chemical abstracts as much as 2005.

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Extra resources for Diamagnetic Susceptibility and Anisotropy of Inorganic and Organometallic Compounds

Sample text

It has also been applied to compounds containing fluorine, silicon, phosphorus, sulphur, and some boranes and carboranes. In this method, magnetic susceptibilities have been evaluated computationally using density functional theory (DFT) with energy optimizations at B3LYP/6-31 G* (in some cases B3LYP/6-311 G*) using the IGLO program. 2 CSGT method [87-97] The magnetic susceptibilities (, ppm, cgs) are calculated on the optimized geometries at HF/6-31G, B3LYP/6-31G* or B3LYP/6-311G* level using the continuous set of gauge transformations (CSGT) method.

1007/978-3-540-44694-1_1 © Springer 2007 Landolt-Börnstein New Series II/27A Ref. p. 46] 5 Diamagnetic bulk susceptibility 27 NCC is the number of C–C bonds, NCH is the number of C–H bonds, NCC:CC is the number of pairs of adjacent C–C bonds, NCC:CH is the number of pairs of adjacent C–C and C–H bonds, and NCH:CH is the number of pairs of adjacent C–H bonds. Six parameters in the expression have been reduced to three parameters (A, B and C) by defining new parameters as follows: A = C + 4CH + CC:CC – 2CC:CH – 5CH:CH; B = C + 2CH –CC:CC – 4CC:CH –CH:CH; C = CC:CC + CC:CH – CH:CH.

The diamagnetic susceptibility contributions of a number of structural fragments have been used to calculate diamagnetic susceptibilities of alkyl halides. 26. The main advantage of the present approach is to establish a quantitative structure property correlation in which property is described by spectral moments in terms of structural fragments of the molecule. This approach has been successful in comparison with other semi-empirical approach and provides theoretical diamagnetic susceptibilities within an error of 5-10%.

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Diamagnetic Susceptibility and Anisotropy of Inorganic and Organometallic Compounds by M. Jain, A. Gupta, M. Kumar, R. Gupta

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