Abstract
The method of gradient invariant atomic orbitals with expansion by Gaussian functions has been used to compute the diagrams for magnetic isoshielding lines in the vicinity of unshared electron pairs of an oxygen atom and the C-O bond. From localized molecule orbitals the chemical shift in 1,3-dioxane has been analyzed. A nonempirical calculation has been made of the electronic structure of a number of six-membered heterocycles and a qualitative correlation has been established between the relative charges and the chemical shifts.
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Deceased.
Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 23, No. 2, pp. 157–166, March–April, 1987.
The authors express their gratitude to G. K. Zakirova for his assistance in making calculations using a model EC-1033 computer.
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Aminova, R.M., Samitov, Y.Y. The nature of “anomalous” chemical shifts in certain heterocycles based on nonempirical calculations and localization. Theor Exp Chem 23, 150–158 (1987). https://doi.org/10.1007/BF00534574
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DOI: https://doi.org/10.1007/BF00534574