Experimental and theoretical vibrational study of tetraaquatris(succinate)diholmium(III) hexahydrate, a bidimensional hybrid coordination polymer
作者： M.C. Bernini , J.C. Garro , E.V. Brusau , G.E. Narda , E.L. Varetti
DOI: 10.1016/J.MOLSTRUC.2007.11.036
关键词: Conformational isomerism 、 Physical chemistry 、 Coordination polymer 、 Pseudopotential 、 Computational chemistry 、 Basis set 、 Ligand 、 Carboxylate 、 Normal mode 、 Lattice (order) 、 Chemistry
摘要: Abstract The hybrid network existing in the lattice of tetraaquatris(succinate)diholmium(III) hexahydrate is developed by two succinate ligands adopting trans and gauche conformational forms. presence both rotamers evidenced vibrational spectra title compound. Theoretical experimental spectroscopic methods that include study deuterated compound, are applied order to perform a correct identification normal modes vibration each conformer. DFT (B3LYP) calculations using 6-311G ∗ basis set used predict optimized ligand structure spectra. Carboxylate bending Ho–O stretching vibrations also estimated CEP-121G triple-split pseudopotential basis, at same level theory. Water assigned with assistance partial totally dehydrated A good agreement between theoretical structural data found. These results constitute valuable contribution elucidation those cases which single-crystal DRX not available.
elsevier.com
sci-hub.se 参考文章(36)
Heinz Dieter Lutz, Bonding and structure of water molecules in solid hydrates. Correlation of spectroscopic and structural data Springer, Berlin, Heidelberg. pp. 97- 125 ,(1988) , 10.1007/3-540-18790-1_3
Duk Yeong Jeong, Yu Jin Kim, Synthesis of a New Iron(II) Adipate with layered Inorganic Framework Bulletin of The Korean Chemical Society. ,vol. 21, pp. 656- 658 ,(2000)
Sidney David Ross, Inorganic infrared and Raman spectra ,(1972)
Gérard Férey, Microporous Solids: From Organically Templated Inorganic Skeletons to Hybrid Frameworks...Ecumenism in Chemistry Chemistry of Materials. ,vol. 13, pp. 3084- 3098 ,(2001) , 10.1021/CM011070N
Walter J. Stevens, Harold Basch, Morris Krauss, Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms The Journal of Chemical Physics. ,vol. 81, pp. 6026- 6033 ,(1984) , 10.1063/1.447604
Niculina Peica, Irena Kostova, Wolfgang Kiefer, Theoretical and experimental studies on binding mode of 3,5-pyrazoledicarboxylic acid in its new La(III) complex Chemical Physics. ,vol. 325, pp. 411- 421 ,(2006) , 10.1016/J.CHEMPHYS.2006.01.017
E.V Brusau, G.E Narda, J.C Pedregosa, E.L Varetti, A low temperature infrared study of the coordinated water in calcium malonate dihydrate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 58, pp. 1769- 1774 ,(2002) , 10.1016/S1386-1425(01)00630-8
María Hernández-Molina, Catalina Ruiz-Pérez, Trinidad López, Francesc Lloret, Miguel Julve, Ferromagnetic Coupling in the Three-Dimensional Malonato-Bridged Gadolinium(III) Complex [Gd2(mal)3(H2O)6] (H2mal = Malonic Acid) Inorganic Chemistry. ,vol. 42, pp. 5456- 5458 ,(2003) , 10.1021/IC034175W
Walter J. Stevens, Morris Krauss, Harold Basch, Paul G. Jasien, Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms Canadian Journal of Chemistry. ,vol. 70, pp. 612- 630 ,(1992) , 10.1139/V92-085
Thomas R. Cundari, Walter J. Stevens, Effective core potential methods for the lanthanides Journal of Chemical Physics. ,vol. 98, pp. 5555- 5565 ,(1993) , 10.1063/1.464902