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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electrophilic reactivity of tetrabromorhodamine 123 is bromine induced: Convergent interpretation through complementary molecular descriptors
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Electrophilic reactivity of tetrabromorhodamine 123 is bromine induced: Convergent interpretation through complementary molecular descriptors

机译：溴诱导四溴罗丹明123的亲电反应性：通过互补分子描述符的融合解释

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摘要

Nucleophilic addition of water and of methanol to 3,6-diamino-2,4,5,7- tetrabromo-9-[2-(methoxycarbonyl) phenyl]-9H-xanthen-9-ylium, 4BrR123, yields respectively 2-(3,6-diamino-2,4,5,7-tetrabromo-9-hydroxy-9H-xanthen-9-yl)xanthyl benzoate, HO4BrR123 and 2-(3,6-diamino-2,4,5,7-tetrabromo-9-methoxy-9H-xanthen- 9-yl)xanthyl benzoate, MeO4BrR123. The novel experimental results are addressed theoretically. The linear free energy relationship, LFER, second-order perturbation theory analysis of the natural bond orbital, NBO, and quantum theory of atoms in molecules, QTAIM, lead to the same conclusion: the electron-withdrawing effect of bonded Br atoms in 4BrR123 extremely enhances the molecular electrophilicity, as compared to 3,6-diamino-9-[2-(methoxycarbonyl) phenyl]-9H-xanthen-9-ylium, R123. The reactivity of these diaminoxanthylium cations is discussed in the context of local and global softness in extended conjugated systems.
机译：将水和甲醇亲核加成到3,6-二氨基-2,4,5,7-四溴9- [2-（甲氧羰基）苯基] -9H-黄原9-基鎓4BrR123中，分别得到2-（ 3,6-二氨基-2,4,5,7-四溴-9-羟基-9H-黄嘌呤-9-基）苯甲酸黄蒽酯，HO4BrR123和2-（3,6-二氨基-2,4,5,7-四溴-9-甲氧基-9H-黄嘌呤-9-基）苯甲酸黄蒽酯，MeO4BrR123。新的实验结果从理论上讲。线性自由能关系LFER，自然键轨道的二阶微扰理论分析，NBO和分子中原子的量子理论QTAIM得出相同的结论：4BrR123中键合的Br原子的吸电子作用极强与3,6-二氨基-9- [2-（甲氧基羰基）苯基] -9H-黄嘌呤-9-鎓R123相比，可增强分子亲电性。在扩展共轭体系中局部和全局柔软性的背景下讨论了这些二氨基黄蒽阳离子的反应性。

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