Electron density studies on hydrogen bonding in two chromone derivatives

被引:19
作者
Malecka, Magdalena [1 ]
Checinska, Lilianna [1 ]
Rybarczyk-Pirek, Agnieszka [1 ]
Morgenroth, Wolfgang [2 ]
Paulmann, Carsten [3 ,4 ]
机构
[1] Univ Lodz, Dept Struct Chem & Crystallog, PL-90131 Lodz, Poland
[2] Goethe Univ Frankfurt, Dept Geosci, D-60438 Frankfurt, Germany
[3] DESY HASYLAB, D-22603 Hamburg, Germany
[4] Univ Hamburg, Mineral Petrog Inst, D-20146 Hamburg, Germany
关键词
electron density; hydrogen bonding; chromones; resonance-assisted hydrogen bonds; INTRAMOLECULAR H-BONDS; X-RAY; CHARGE-DENSITY; COUMARIN DERIVATIVES; MOLECULAR-STRUCTURES; TOPOLOGICAL ANALYSIS; NEUTRON-DIFFRACTION; RESONANCE; CRYSTAL; DFT;
D O I
10.1107/S0108768110040875
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The experimental electron densities of two chromone derivatives have been determined from X-ray synchrotron diffraction data at low temperature (100 K). Topological analysis of the electron density has been used to analyze the formation of resonance-assisted hydrogen bonds (RAHBs). Geometrical and topological parameters confirm pi-electron delocalization within the hydrogen-bonded ring. In addition, weak C-H...O interactions were identified in both structures. Hydrogen-bond energies allowed medium and weak hydrogen bonds to be distinguished.
引用
收藏
页码:687 / 695
页数:9
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