Gas-Phase Vibrational Spectroscopy of Microhydrated Magnesium Nitrate Ions [MgNO3(H2O)1−4]+,Journal of the American Chemical Society

当前位置： X-MOL 学术 › J. Am. Chem. Soc. › 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.)

Gas-Phase Vibrational Spectroscopy of Microhydrated Magnesium Nitrate Ions [MgNO3(H2O)1−4]+
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2010-06-02 , DOI: 10.1021/ja1011806
Ling Jiang ₁ , Torsten Wende ₁ , Risshu Bergmann ₁ , Gerard Meijer ₁ , Knut R. Asmis ₁

Affiliation

Infrared photodissociation spectra of buffer-gas-cooled [MgNO(3)(H(2)O)(n)](+) complexes with n = 1-4 are measured in the O-H stretching region. The observed bands are assigned to the excitation of the symmetric and antisymmetric stretching modes of the water molecules. The structural assignment of the spectra is aided by density functional theory calculations (B3LYP/6-311+G(d,p)) on energetically low-lying isomers, including the calculation of harmonic and anharmonic vibrational frequencies, as well as dissociation energies. The nitrate anion binds to the Mg dication in a bidentate fashion, occupying two coordination sites. The water molecules fill the remaining binding sites of the Mg cation, completing the first coordination shell at n = 4 and forming a stable six-fold-coordinated complex, the structure of which persists up to room temperature.

中文翻译：

微水合硝酸镁离子 [MgNO3(H2O)1−4]+ 的气相振动光谱

在 OH 拉伸区域中测量了 n = 1-4 的缓冲气冷 [MgNO(3)(H(2)O)(n)](+) 配合物的红外光解谱。观察到的带被分配给水分子的对称和反对称拉伸模式的激发。光谱的结构分配通过对能量低位异构体的密度泛函理论计算 (B3LYP/6-311+G(d,p)) 辅助，包括谐波和非谐波振动频率的计算，以及解离能。硝酸根阴离子以双齿方式与镁离子结合，占据两个配位点。水分子填充 Mg 阳离子的剩余结合位点，在 n = 4 处完成第一个配位壳并形成稳定的六重配位复合物，其结构持续至室温。

更新日期：2010-06-02

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南