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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Conformational analysis and intramolecular interactions in aminofluorobenzoic acids
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Conformational analysis and intramolecular interactions in aminofluorobenzoic acids

机译：氨基氟苯甲酸中的构象分析和分子内相互作用

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摘要

Some aminofluorobenzoic acids were studied to evaluate the power of the F?HO hydrogen bond and other interactions as driving forces of the conformational isomerism of these compounds. Despite the occurrence of this hydrogen bond in the 2-fluorinated derivatives, as well as attractive O/F nonbonding interactions and NH?O=C hydrogen bond, the O/O repulsion dictates the orientation of the carboxyl group. Unlike 2-fluorophenol, which is reported to not experience a F?HO hydrogen bond, 2-fluorobenzoic acid derivatives were calculated to exhibit such interaction, but it could not be monitored experimentally by means of F/H(O) coupling constant, because of the low solubility of these compounds in nonpolar solvents, the acidity of the carboxyl hydrogen, the small population of some conformers capable of exhibiting hydrogen bond, and the solute self-association in solution, which make their conformational equilibrium different from that in gas phase.
机译：对一些氨基氟苯甲酸进行了研究，以评估F 2 HO氢键的作用力和其他相互作用，作为这些化合物构象异构现象的驱动力。尽管在2-氟代衍生物中存在该氢键，以及有吸引力的O / F非键相互作用和NH 2 O ＝ C氢键，但O / O斥力决定了羧基的取向。不同于2-氟苯酚，据报道它没有经历过F 2 HO氢键，但计算出2-氟苯甲酸衍生物表现出这种相互作用，但由于F / H（O）偶联常数的存在，无法通过实验对其进行监测，因为这些化合物在非极性溶剂中的低溶解度，羧基氢的酸度，少量能够显示氢键的构象异构体以及溶液中的溶质自缔合，这使得它们的构象平衡不同于气相中的构象平衡。

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