OH-(H2O)n 配合物的红外光谱和量子化学计算。

Infrared spectroscopy and quantum chemical calculations of OH-(H2O)n complexes.

机构信息

Gunma National College of Technology, Maebashi 371-8530, Japan.

出版信息

J Phys Chem A. 2009 Sep 17;113(37):9945-51. doi: 10.1021/jp903648z.

PMID:19689151

Abstract

Infrared spectra of OH-(H2O)n (n = 1, 2) isolated in solid Ne were measured by FT-IR spectroscopy. Complexes of OH-(H2O)n were prepared by vacuum ultraviolet (VUV) photolysis of water clusters, and the OH radical stretch and HOH bending vibrations of OH-H2O and OH-(H2O)2 complexes were identified with the aid of quantum chemical calculations. Observation of the recombination reaction OH-H2O + H --> (H2O)2 under dark conditions provides undisputed evidence for our spectroscopic assignment. Quantum chemical calculations predict the cyclic structure to be the most stable for OH-(H2O)2 and OH-(H2O)3. The strength of the hydrogen bond within OH-(H2O)n depends on cluster size.

摘要

采用傅里叶变换红外光谱法测量了固态 Ne 中 OH-(H2O)n(n=1,2)的红外光谱。通过真空紫外光(VUV)光解水分子团簇制备了 OH-(H2O)n 配合物，并借助量子化学计算确定了 OH-H2O 和 OH-(H2O)2 配合物的 OH 伸缩和 HOH 弯曲振动。在黑暗条件下观察到 OH-H2O+H→(H2O)2 的复合反应，为我们的光谱分配提供了无可争议的证据。量子化学计算预测，对于 OH-(H2O)2 和 OH-(H2O)3，环状结构是最稳定的。氢键的强度取决于簇的大小。