Thiols as Hydrogen Bond Acceptors and Donors: Spectroscopy of 2-Phenylethanethiol Complexes,The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Thiols as Hydrogen Bond Acceptors and Donors: Spectroscopy of 2-Phenylethanethiol Complexes
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-16 00:00:00 , DOI: 10.1021/acs.jpca.8b06649
Isabella A. Lobo ₁ , Patrick A. Robertson ₁ , Luigi Villani ₁ , David J. D. Wilson ₁ , Evan G. Robertson ₁

Affiliation

Evidence and understanding of sulfur-centered hydrogen bonding, especially where the donor is a thiol, lags far behind that for conventional OH interactions. To help address this deficiency, conformer specific IR spectra of 2-phenylethanethiol (PET) and associated 1:1 solvent complexes have been measured in SH, OH, and CH stretch regions using resonant-two-photon-ionization (R2PI) and IR–UV ion dip spectroscopic techniques. The aromatic and aliphatic CH stretch regions show signature differences between anti and gauche conformers. Supported by ab initio calculations, a PET–water cluster with an OH···S arrangement and a PET–diethyl ether cluster expressing an SH···O interaction were identified. The SH stretch band of the SH···O complex is red-shifted and undergoes significant intensity enhancement compared to the bare molecule, which is characteristic of hydrogen bonding. These findings offer insight into the nature of the thiol functional group as a potential hydrogen bond donor and acceptor.

中文翻译：

硫醇作为氢键受体和供体：2-苯基乙硫醇配合物的光谱

对以硫为中心的氢键的证据和理解，特别是在供体是硫醇的情况下，远远落后于传统的OH相互作用。为解决这一缺陷，已使用共振双光子电离（R2PI）和IR-技术在SH，OH和CH拉伸区域中测量了2-苯基乙硫醇（PET）和相关的1：1溶剂配合物的特定于构象异构体的红外光谱紫外线离子浸光谱技术。芳族和脂族CH拉伸区域在反构象和薄纱构象构象物之间显示出标志性差异。由ab initio支持计算中，确定了具有OH···S排列的PET-水簇和表达SH···O相互作用的PET-二乙醚簇。与裸分子相比，SH··O配合物的SH拉伸带发生了红移并经历了明显的强度增强，这是氢键的特征。这些发现提供了对作为潜在的氢键供体和受体的硫醇官能团的性质的见解。

更新日期：2018-08-16

点击分享查看原文

点击收藏

阅读更多本刊最新论文