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Abstract <p>This paper presents the results of quantum-chemical modeling and experimental study of the optical properties of amphiphilic spironaphthoxazines in organic solvents. For the first time, a predictive model has been developed for calculating the spectral characteristics of photochromes of this class. It is shown that taking into account multiconfigurational interaction by the CASSCF method allows obtaining information about the complex nature of photo-induced electronic transitions in spironaphthoxazines.</p>

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Predictive Modeling of the Photochromism of Amphiphilic Spironaphthoxazines in Organic Solvents

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • Yu. M. Selivantyev,
  • N. Yu. Spitsyn,
  • A. N. Morozov,
  • V. S. Mityanov,
  • A. V. Kutasevich,
  • V. V. Novikova,
  • O. A. Raitman

摘要

Abstract

This paper presents the results of quantum-chemical modeling and experimental study of the optical properties of amphiphilic spironaphthoxazines in organic solvents. For the first time, a predictive model has been developed for calculating the spectral characteristics of photochromes of this class. It is shown that taking into account multiconfigurational interaction by the CASSCF method allows obtaining information about the complex nature of photo-induced electronic transitions in spironaphthoxazines.