在线客服: 点击这里给我发消息  新用户使用步骤:会员注册→充值→重新登入→进入资源
标题:Correlation between the Vibrational Frequencies of the Carboxylate Group and the Types of Its Coordination to a Metal Ion: An ab Initio Molecular Orbital Study
时间:2020-03-26 20:04:53
DOI:10.1021/jp9615924
作者:Masayuki Nara;Hajime Torii, and;Mitsuo Tasumi
关键词:low index single crystal surfaces;scanning tunnelling microscopy;silicon;surface defects;surface structure, morphology, roughness, and topography
出版源: 《Journal of Physical Chemistry》 ,1996 ,100 (51) :19812-19817
摘要:The structures and vibrational frequencies of the acetate ion interacting with a metal ion (Na+, Mg2+, and Ca2+) in the unidentate, bidentate, bridging, and pseudobridging forms are studied by ab initio molecular orbital calculations. Effects of a water molecule coordinating to either the acetate ion or the metal ion are also examined. The calculations are carried out by using the self-consistent reaction field method at the Hartree−Fock level with the 6-31+G** basis set. For the species interacting with a divalent metal cation, the lengths of the two CO bonds of the acetate ion are nearly equal in the bidentate form but are significantly different in the unidentate form. The frequency of the COO- antisymmetric stretch of the unidentate species is higher than that of the ionic species, which is in turn higher than that of the bidentate species. The reverse is the case for the COO- symmetric stretch. As a result, the frequency separations (Δνa-s) between the COO- antisymmetric and symmetric stretches for t...
大小:526 kb
下载: 点击下载
预览:

浏览器不支持嵌入PDF阅读,打开新页面在线阅读

本页内容由网络收集而来,版权归原创者所有,如有侵权请及时联系