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首页> 外文期刊>Journal of Molecular Structure >X-RAY CRYSTAL STRUCTURE ANALYSIS AND ATOMIC CHARGES OF COLOR FORMER AND DEVELOPER .3. COLOR FORMERS
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X-RAY CRYSTAL STRUCTURE ANALYSIS AND ATOMIC CHARGES OF COLOR FORMER AND DEVELOPER .3. COLOR FORMERS

机译：色粉和显影剂的X射线晶体结构分析和原子电荷3。颜色形成者

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摘要

The crystal and molecular structures of four color formers of 2'-amino-6'-dibutylamino-3'-methylspiro[isobenzofuran-1(3H),9'[9H]xanthen] -3-one C34H32N2O3 (1), 2-anilino-3'-methyl-6'-N-ethyl-N-(4-methylphenyl)aminospiro[isobenzofuran- 1(3H), 9'-[9H]xanthene]-3-one C36H30N2O3 (2), 2'-anilino-3'-methyl-6'-dibutylaminospiro[-3-one C31H28N2O3 (3) and 2'(o-chloroanilino)-6'-di-n-butylaminospiro[isobenzofuran-1(3H),(9'-[9H]xa nthene]-3-one C(35)H(35)N(?)2O(3)Cl (4) have been determined by single-crystal X-ray diffraction analysis. Atom-atom nonbonded potential energy calculations and semiempirical quantum chemical calculations have been performed, The xanthene rings of 1 to 4 are slightly bent and the phthalide rings are planar. The phthalide ring moieties are almost perpendicular (88.7(4)-89.9(1)degrees) to the xanthene rings. The bond lengths C6-O2 are apparently extended from the normal C(sp(3))-O (lactone) length. Atomic net charges around spirocarbon C6 and toward N1 to C6 indicate a weak alternating system in colorless form. As the xanthene ring has a planar geometry, pi electron density migration will easily occur from the auxochromes attached to the phthalide ring to the xanthene ring by introducing H+ at the C6 position. (C) 1997 Elsevier Science B.V. [References: 40]
机译：2'-氨基-6'-二丁基氨基-3'-甲基螺[异苯并呋喃-1（3H），9'[9H]黄嘌呤] -3-一C34H32N2O3的四种成色剂的晶体和分子结构（1），2-苯胺基3'-甲基-6'-N-乙基-N-（4-甲基苯基）氨基螺[异苯并呋喃-1（3H），9'-[9H]]吨] -3-一C36H30N2O3（2），2'- anilino-3'-methyl-6'-dibutylaminospiro [-3-one C31H28N2O3（3）and 2'（o-chloroanilino）-6'-di-n-butylaminospiro [isobenzofuran-1（3H），（9'-[通过单晶X射线衍射分析确定了9H] xa nthene] -3-one C（35）H（35）N（α）2O（3）Cl（4）。进行了半经验量子化学计算，,吨环1至4略微弯曲，邻苯二甲环是平面，邻苯二甲环部分几乎垂直于the吨环（88.7（4）-89.9（1）度）。键的长度C6-O2显然是从正常的C（sp（3））-O（内酯）长度延伸的，螺碳C6周围并朝N1至C6的原子净电荷表示ak无色形式的交替系统。由于the吨环具有平面几何形状，因此通过在C6位置引入H +，π电子密度迁移很容易从附着在邻苯二甲环上的辅助色素到chrome吨环上发生。 （C）1997 Elsevier Science B.V. [参考：40]

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