Сolour Modeling of Organic Compounds

O. O. Kozeeva, I. V. Chukhraev, E. O. Deriugina

Abstract


Organic dyes and pigments are widely used in industry and researches of their colour features can be carried out by modeling the structure using computer tools in order to obtain the required properties. To this end, the program that provides interactive design of compound structures, dynamic display of the result in an accessible visual form and access to external chemical databases for obtaining reference information has been developed. Thus, this software product solves the shortcomings of existing computational tools. The article describes the methods of building the system as a whole, process of developing an algorithm for implementing the calculation module and an additional method used to calculate the spectral characteristics, outlines the prospects for further improvement of the program

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References


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DOI: http://dx.doi.org/10.24892/RIJIE/20200109

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