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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Interplay between steric and electronic factors in determining the strength of intramolecular N-H center dot center dot center dot O resonance-assisted hydrogen bonds in beta-enaminones
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Interplay between steric and electronic factors in determining the strength of intramolecular N-H center dot center dot center dot O resonance-assisted hydrogen bonds in beta-enaminones

机译:在确定分子内N-H中心点中心点中心点O共振辅助氢键在β-烯胺酮中的强度时,空间因素和电子因素之间的相互作用

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摘要

The crystal structures of five beta-enaminones are reported: (2Z)-3-(benzylamino)-1,3-diphenyl-prop-2-en-1-one, (2Z)-3-(benzylamino)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one, (2Z)-3-(benzylamino)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)-prop- 2-en-1-one, 2-{1-[(4-methoxyphenyl)amino]ethylidene}cyclohexene- 1,3-dione and 2-{1-[(3-methoxyphenyl)amino]ethylidene} cyclohexene- 1,3-dione. The structures were analysed and compared with those of similar compounds in order to establish which factors determine the range (2.53-2.72 A) of (NO)-O-... hydrogen-bond distances in intramolecularly hydrogen-bonded beta-enaminones. It has been shown that, beyond electronic resonance-assisted hydrogen-bond effects modulated by substituents, the necessary requirements to produce very short N-(HO)-O-... hydrogen bonding are steric intramolecular repulsions, including the embedding of an enaminonic C-C or C-N bond in an aliphatic six-membered ring. By considering the structural features it is possible to expect the strength of N-(HO)-O-... hydrogen bonds adopted by specific beta-enaminones.
机译:报道了五个β-烯胺酮的晶体结构:(2Z)-3-(苄氨基)-1,3-二苯基-丙-2-烯-1-酮,(2Z)-3-(苄氨基)-3-( 2-羟基苯基)-1-苯基-丙-2-烯-1-酮,(2Z)-3-(苄氨基)-3-(4-甲氧基苯基)-1-(3-硝基苯基)-丙-2-烯-1-一,2- {1-[([4-甲氧基苯基)氨基]亚乙基}环己烯-1,3-二酮和2- {1-[(3-甲氧基苯基)氨基]亚乙基}环己烯-1,3-二酮。分析该结构并将其与相似化合物的结构进行比较,以确定哪些因素决定了分子内氢键合β-烯胺酮中(NO)-O -...氢键距离的范围(2.53-2.72 A)。已经表明,除了由取代基调节的电子共振辅助的氢键效应之外,产生非常短的N-(HO)-O -...氢键的必要条件是空间分子内斥力,包括嵌入烯胺基脂族六元环中的CC或CN键。通过考虑结构特征,可以预期特定β-烯胺酮所采用的N-(HO)-O -...氢键的强度。

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