Nonempirical calculation of structural,electric and spectral characteristics of diprazine |
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| Authors: | Yu D Merkulova E V Butyrskaya V F Selemenev |
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| Institution: | (1) STC “Institute for Single Crystals”, National Academy of Science of Ukraine, 60 Lenina ave, Kharkiv, 61001, Ukraine;(2) Zaporizhia State Medical University, 28 Mayakovsky ave., Zaporizhia, 69059, Ukraine |
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| 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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