期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 21, 期 18, 页码 6801-6805出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201406516
关键词
carboxylate ligands; carboxylic acids; chelates; computational chemistry; IR spectroscopy
资金
- Australian Research Council (ARC) through Discovery Project [DP098570]
- APA
- ARC Future Fellowship [FT130101304]
- ARC Discovery Project [DP110103889, DP130100862]
A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be used to infer if the geometry of the bonding is monodentate or bidentate. We have tested this principle with ab initio modeling for aqueous metal carboxylate complexes and have shown that it does indeed hold. Modeling of the bonding of acetate and formate in aqueous solution to a range of cations was used to predict the infrared spectra of the metal-carboxylate complexes, and the wavenumbers of the symmetric and antisymmetric vibrational modes are reported. Furthermore, we have shown that these shifts in wavenumber occur primarily due to how bonding with the metal changes the carboxylate C-O bond lengths and O-C-O angle.
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