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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Matrix Isolation and Ab Initio Study of Trans-Trans and Trans-Cis Dimers of Formic Acid
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Matrix Isolation and Ab Initio Study of Trans-Trans and Trans-Cis Dimers of Formic Acid

机译:甲酸的反式-反式和反式-Cis二聚体的基质分离和从头算研究

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摘要

Six trans-trans and five trans-cis dimeric structures of formic acid (HCOOH) are revealed by ab initio calculations. Four trans-trans and two trans-cis dimers are identified in the IR absorption spectra in argon matrices. The trans-cis dimers are obtained by narrow-band IR excitation of the vibrational transitions of the trans-trans dimers. Two trans-trans (tt3 and tt6) and one trans-cis (tc4) dimer are characterized experimentally for the first time. The tunneling decay rates of two trans-cis dimers (tc1 and tc4) are evaluated at different temperatures. A greater lifetime of the trans-cis dimers at elevated temperatures compared to the cis-monomer suggests that the high-energy conformers can be stabilized upon hydrogen bonding.
机译:通过从头算来揭示甲酸的六个反式-反式和五个反式-顺式二聚体结构(HCOOH)。在氩气基质的红外吸收光谱中鉴定出四个反式和反式二聚体。反式-顺式二聚体通过反式-反式二聚体的振动跃迁的窄带IR激发获得。首次通过实验表征了两个反式(tt3和tt6)和一个反式(tc4)二聚体。在不同温度下评估了两个反式顺式二聚体(tc1和tc4)的隧穿衰减率。与顺式单体相比,反式-顺式二聚体在高温下的寿命更长,这表明高能构象体在氢键作用下可以稳定。

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