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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen-Bonding Interactions in 2-Thiophen-3-ylmalonic Acid
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Hydrogen-Bonding Interactions in 2-Thiophen-3-ylmalonic Acid

机译：2-噻吩-3-基丙二酸中的氢键相互作用

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摘要

Formation of intra- and intermolecular hydrogen bonds in 2-thiophen-3-ylmalonic acid. the precursor of a polythiophene derivative bearing two carboxylic acid groups in the side chain, have been examined by Fourier transform infrared (FTIR) spectroscopy and ab initio quantum mechanical calculations. Interactions found in the FTIR spectra recorded for the melted and solid states are in good agreement with results provided by MP2/6-31+G(d,p) calculations on monomers and dimers, respectively. Specifically, inter- and intramolecular hydrogen bonds were detected in the solid and melted states, respectively. Calculations on dimers stabilized by intermolecular hydrogen bonds exclusively and by both intra- and intermolecular interactions indicated that the former structures are significantly more stable than the latter ones. which is fully consistent with experimental observations. On the other hand, intramolecular interactions in isolated monomers are favored in the melted state, which is dominated by a thermally driven entropic process. [GRAPHICS]
机译：在2-噻吩-3-基丙二酸中形成分子内和分子间氢键。侧链上带有两个羧酸基团的聚噻吩衍生物的前体已通过傅立叶变换红外（FTIR）光谱和从头算量子力学计算进行了研究。记录的熔融态和固态FTIR光谱中发现的相互作用与MP2 / 6-31 + G（d，p）分别针对单体和二聚体的计算结果相吻合。具体而言，分别在固态和熔融态下检测到分子间和分子内氢键。对仅由分子间氢键以及分子内和分子间相互作用稳定的二聚体的计算表明，前者的结构比后者的结构稳定得多。这与实验观察完全一致。另一方面，在熔融状态下，在分离的单体中分子内的相互作用是有利的，这以热驱动的熵过程为主导。 [图形]

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