title: Sol-gel materials doped with 3-(3-(4-(dimethylamino)phenyl)propenoyl)-2H-chromen-2-one: spectroscopic and structural elucidation.
abstract: Conventional and linear-polarized IR-spectroscopic tools based on reducing-difference procedures for non-polarized and polarized IR-spectra interpretation as well as orientation technique of solids (colloidal suspension in nematic liquid crystal) and UV/vis spectroscopy are applied for investigation of new sol-gel materials with potential optical application of doped organic dye 3-(3-(4-(dimethylamino)phenyl)propenoyl)-2H-chromen-2-one (K2) and Sm3+ ions. The results show that during aging of the monoliths Sm3+ forms an unstable complex with K2, [Sm(K2)(2)(H2O2](NO3)(3), which transforms to [Sm(H2O)(6)](3+) one, typical for gel-Sm3+ system. Quantum chemical ab initio and DFT calculations are reported with a view to support experimental IR-characteristic bands of the system studied.
authors.affiliation: University of Sofia St. Kliment Ohridski, Faculty of Chemistry, Department of Analytical Chemistry, 1 James Bauchier Boulevard, 1164 Sofia, Bulgaria. BKoleva@chem.uni-sofia.bg
authors.forename: B
authors.initials: B
authors.lastname: Koleva
authors.forename: G
authors.initials: G
authors.lastname: Ahmed
authors.forename: S
authors.initials: S
authors.lastname: Gutzov
authors.forename: I
authors.initials: I
authors.lastname: Petkov
mesh_terms: D001578:Benzopyrans / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D044367:Phase Transition; D013053:Spectrophotometry / Q000379:methods*
chemical_list: C528390:3-(3-(4-(dimethylamino)phenyl)propenoyl)-2H-chromen-2-one; D001578:Benzopyrans