Bifurcated Hydrogen Bonds in Crystal Structures of New Phosphorochromone Derivatives

Autor:	Sławomir J. Grabowski, Agnieszka J. Rybarczyk-Pirek, Jolanta Nawrot-Modranka
Rok vydání:	2003
Předmět:	Crystal Diffraction Crystallography chemistry.chemical_compound Chemistry Hydrogen bond Dimer Intramolecular force Crystal structure Physical and Theoretical Chemistry Acceptor
Zdroj:	The Journal of Physical Chemistry A. 107:9232-9239
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp0357065
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::db8240055bea6a2ce1196c3bb07ee45e https://doi.org/10.1021/jp0357065 Zobrazit plný text záznamu