通过红外-紫外双共振光谱首次观察到苯酚-二乙基甲基硅烷团簇中涉及Si-H基团的双氢键。

First observation of a dihydrogen bond involving the Si-H group in phenol-diethylmethylsilane clusters by infrared-ultraviolet double-resonance spectroscopy.

作者信息

Ishikawa Haruki, Saito Akira, Sugiyama Masuyuki, Mikami Naohiko

机构信息

Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku, Sendai 980-8578, Japan.

出版信息

J Chem Phys. 2005 Dec 8;123(22):224309. doi: 10.1063/1.2136153.

DOI:10.1063/1.2136153

PMID:16375478

Abstract

We have experimentally identified a dihydrogen bond involving the Si-H group in phenol-diethylmethylsilane (DEMS) clusters for the first time by IR-UV double-resonance spectroscopy. Vibrational shifts to lower frequency of 21-29 cm(-1) were found for the OH stretching vibration of three isomers of the phenol-DEMS clusters. Spectral simulations based on the MP2 calculations also support our observation. In addition to these clusters, dihydrogen bonds were also observed in the phenol-H(2)O-DEMS and (phenol)(2)-DEMS clusters, which exhibited much stronger interactions than the phenol-DEMS clusters.

摘要

我们首次通过红外-紫外双共振光谱实验确定了苯酚-二乙基甲基硅烷（DEMS）团簇中涉及Si-H基团的双氢键。对于苯酚-DEMS团簇的三种异构体的OH伸缩振动，发现振动频率向低频方向移动了21 - 29 cm⁻¹。基于MP2计算的光谱模拟也支持我们的观察结果。除了这些团簇外，在苯酚-H₂O-DEMS和（苯酚）₂-DEMS团簇中也观察到了双氢键，它们表现出比苯酚-DEMS团簇更强的相互作用。