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Some INDO/S parameterized calculations of nitrogen and oxygen screening constants

✍ Scribed by M Jallali-Heravi; G.A Webb


Publisher
Elsevier Science
Year
1978
Weight
561 KB
Volume
32
Category
Article
ISSN
0022-2364

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INDO/S parameterized calculations of som
✍ M. Jallali-Heravi; G. A. Webb πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 309 KB

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## Abstract INDO parameterized calculations of ^n^__J__(^19^F^15^N) are reported where __n__=1, 2, 3, 4 and 5. The calculations are performed within the sum‐over‐states perturbation and self‐consistent perturbation frameworks. In general, satisfactory agreement between both sets of calculated resul

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Some nitrogen screening constants and their anisotropies are calculated within the CNDO/S level of approximation. Satisfactory agreement is found with available experimental data in most cases. In general the reported results are in closer agreement with experiment than are those found from ab initi

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Absolute nitrogen screening constants and chemical shifts of some N-heterocycles are calculated within the CNDO/S level of approximation to Pople's model. Satisfactory agreement between calculated and observed nitrogen chemical shifts is obtained in most cases. The application of the results to the