COMPUTATION OF UV SPECTRA OF HETEROAROMATIC ORGANIC STRUCTURES IN SOLUTIONS
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Date
2015-04-23
Authors
Короткова, Ірина Валентинівна
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Abstract
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We present here the results of theoretical investigation of solvatochromic effects on the absorption spectra well-known chromophores phenanthridone, akridone and 1,8-naphtholactam (naphthostyril). Comparing the experimental results with computation results, we have discussed the effects of the solvent polarity on relative location of energy levels of different orbital and spin nature. For studding of this problem we used the compounds: phenanthridone, akridone and 1,8-naphtholactam (nuphtostiril). Ab initio calculations of the lowest singlet energy levels have been carried out using Gaussian 98 program in the basis CIS/CEP-3IG SCRF(IEFPCM). At the same time PM3 semi-empirical method of HyperChem 7.5 Demo program has been used