Abstract
Calculations of IR spectra, dipole moments, atomic charges, and structural characteristics of three forms of diprazine (molecular, cation and dication) were carried out. Changes in the studied characteristics in going from one form to another were analyzed.
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Original Russian Text © Yu.D. Merkulova, E.V. Butyrskaya, V.F. Selemenev, 2009, published in Zhurnal Obshchei Khimii, 2009, Vol. 79, No. 7, pp. 1162–1167.
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Merkulova, Y.D., Butyrskaya, E.V. & Selemenev, V.F. Nonempirical calculation of structural, electric and spectral characteristics of diprazine. Russ J Gen Chem 79, 1519–1524 (2009). https://doi.org/10.1134/S1070363209070202
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DOI: https://doi.org/10.1134/S1070363209070202