CRYSTAL-STRUCTURE OF (CO)(5)CRPH2COOH AND AB-INITIO CALCULATION OF THE HYPOTHETICAL FREE LIGAND [H2PCOOH](2) - A COMPARISON

Authors
DIEMERT K HAHN T KUCHEN W MOOTZ D POLL W TOMMES P
Citation
K. Diemert et al., CRYSTAL-STRUCTURE OF (CO)(5)CRPH2COOH AND AB-INITIO CALCULATION OF THE HYPOTHETICAL FREE LIGAND [H2PCOOH](2) - A COMPARISON, Zeitschrift fur Naturforschung. B, A journal of chemical sciences, 50(2), 1995, pp. 209-212
Citations number
9
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Inorganic & Nuclear
Journal title
Zeitschrift fur Naturforschung. B, A journal of chemical sciences → ACNP
ISSN journal
09320776
Volume
50
Issue
2
Year of publication
1995
Pages
209 - 212
Database
ISI
SICI code
0932-0776(1995)50:2<209:CO(AAC>2.0.ZU;2-F
Abstract
Crystal structure analysis of (CO)(5)CrPH2COOH (a = 1338.2, b = 622.6, c = 1161.5 pm, beta = 96,77 degrees, P2(1)/c, Z = 4, R = 0.0330) has shown the complex to be dimerized via hydrogen-bonds of the COOH group . Geometrical parameters of the hypothetical free ligand [H2PCOOH](2) were calculated using the HF/3-21 G, HF/6-31 G** and MP2-FU/6-31 G** basis sets. Bond lengths and bond angles of the calculated free ligand are similar to those derived from the crystal structure analysis of t he coordinated ligand and are not significantly influenced by coordina tion and/or intermolecular interactions.