Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex.
Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of novel ethane-1,2-diol-dichlorocyclophosph(V)azane of sulfamonomethoxine (L), and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 15.8 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which show good agreement with measured electronic spectra. The structures of the novel isolated products are proposed based on elemental analyses, IR, UV-VIS, (1)H NMR, (31)P NMR, SEM, XRD spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA).
Department of Chemistry, Faculty of Science (Boys), Al-Azhar University, Nasr City, Cairo, Egypt; Department of Chemistry, Faculty of Science, Jazan University, Jazan, Saudi Arabia.
Abdel-Nasser M A
AN
Alaghaz
Department of Chemistry, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Reda A A
RA
Ammar
Max F Perutz Laboratories, University of Vienna, 1030 Vienna, Austria.
Gottfried
G
Koehler
Institute for Theoretical Chemistry, University of Vienna, 1090 Vienna, Austria.
Karl Peter
KP
Wolschann
Department of Chemistry, Faculty of Science, Damietta University, Damietta, Egypt. Electronic address: tarekelgogary@yahoo.com.
Tarek M
TM
El-Gogary
D002614:Chelating Agents / Q000138:chemical synthesis / Q000737:chemistry; D004871:Erbium / Q000737:chemistry*; D006574:Heterocyclic Compounds, 2-Ring / Q000138:chemical synthesis / Q000737:chemistry; D008958:Models, Molecular; D009569:Nitric Oxide / Q000737:chemistry*
D002614:Chelating Agents; D006574:Heterocyclic Compounds, 2-Ring; D009569:Nitric Oxide; D004871:Erbium
B3LYP; Cyclodiphosph(V)azane; Sulfamonomethoxine erbium(III) complex; TD–DFT