X-ray diffraction study of the merocyanine series with different sign of solvatochromism but of the same structural type revealed the effects of donor-acceptor properties of terminal groups and polymethine chain length on their electronic structure in the solid state. The bond length alternation in the negatively solvatochromic dyes corresponds to the dipolar polyene limiting structure, contribution of which, in contrast to solutions, increases for higher vinylogues. Conversely, the nonpolar polyene structure prevails for the positively solvatochromic merocyanines, its contribution increases for higher vinylogues in both solid state and solutions. The DFT (in vacuo and PCM) calculations reproduce tendencies observed for the positively solvatochromic merocyanines but do not reflect the dipolarity growth in higher vinylogues of the negatively solvatochromic ones. The calculations results can be improved taking explicitly into account intermolecular interactions in the crystal.

对具有不同溶剂化变色迹象但结构类型相同的部花菁系列进行X射线衍射研究，揭示了端基的供体-受体性质和多甲胺链长对其固态电子结构的影响。负溶剂化变色染料中的键长交替对应于偶极多烯限制结构，与溶液相反，对于更高的乙烯基化合物，其贡献增加。相反，非极性多烯结构主要用于正溶剂化变色的花菁，其在固态和溶液中对高级乙烯基化合物的贡献增加。DFT（真空中（和PCM）计算重现了正溶剂化变色花青素的趋势，但没有反映负溶剂化变色花色素的高级乙烯基中的偶极性增长。明确考虑晶体中的分子间相互作用，可以改善计算结果。