Bifurcated Hydrogen Bonds in Crystal Structures of New Phosphorochromone Derivatives

Agnieszka J. Rybarczyk-Pirek; Slawomir J. Grabowski; Jolanta Nawrot-Modranka

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Bifurcated Hydrogen Bonds in Crystal Structures of New Phosphorochromone Derivatives

机译：新型磷色酮衍生物晶体结构中的分叉氢键

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The crystal and molecular structures of three new phosphorochromones determined by the X-ray diffraction method are presented. For all crystal structures, a similar pattern of centrosymmetric dimer is formed for which bifurcated hydrogen bonds exist with bifurcated acceptor O…(H-N, H-C). for one of the crystal structures, there is additionally the intramolecular resonance-assisted H bond. The analysis of those interactions is performed in terms of their geometries and strengths. Additional calculations on simple model systems are performed to study the nature of bifurcated H bonds. The wave functions are applied for further analysis based on the Bader theory.

机译：介绍了通过X射线衍射法测定的三种新型磷色酮的晶体和分子结构。对于所有晶体结构，都形成了类似的中心对称二聚体图，其中存在分叉的氢键和分叉的受体O…（H-N，H-C）。对于一种晶体结构，还存在分子内共振辅助的H键。这些相互作用的分析是根据它们的几何形状和强度进行的。对简单模型系统进行了其他计算，以研究分叉的H键的性质。根据Bader理论将波函数应用于进一步分析。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第43期|共8页
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Agnieszka J. Rybarczyk-Pirek; Slawomir J. Grabowski; Jolanta Nawrot-Modranka;
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中图分类物理化学（理论化学）、化学物理学;
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1. Bifurcated Hydrogen Bonds in Crystal Structures of New Phosphorochromone Derivatives [J] . Agnieszka J. Rybarczyk-Pirek, Slawomir J. Grabowski, Jolanta Nawrot-Modranka The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第43期

机译：新型磷色酮衍生物晶体结构中的分叉氢键
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Bifurcated Hydrogen Bonds in Crystal Structures of New Phosphorochromone Derivatives

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