Ab initio theoretical reinvestigation of the ground and excited state properties of silylated coumarins: Good candidates for solid state dye lasers and dye-sensitized solar cells.

We present ab initio theoretical calculations of various properties of the ground and excited states of basic coumarin (1) and its derivatives: 4-methylcoumarin (2), 7-aminocoumarin (3), 7-amino-4-methylcoumarin or coumarin 120 (4), 4-trifluoromethylcoumarin (5), 7-amino-4-trifluoromethylcoumarin or coumarin 151 (6), silylated coumarin 120 (7) and silylated coumarin 151 (8). We calculate the following: (i) ground and excited state dipole moments (ii) energies and locations of HOMOs and LUMOs (iii) SCF total energies of ground state (iv) excitation energies with oscillator strengths for first six excited states (v) C=O and C-N bond lengths in ground and excited states (vi) ground state thermodynamic and electronic properties. The ground and excited state properties of coumarins 1-8 are obtained within the framework of density functional theory using B3LYP and long-range-corrected (LRC) ωB97X-D functionals with 6-31G(d,p) basis set.

On-site determination of tin in geological and water samples using novel organic reagent with iodide.

A new, simple and sensitive method for spectrophotometric determination of tin (IV) with iodide and amide is described. The Sn(IV)-I(-) complex is extracted with chloroform solution of amide (N-phenylacetamide, N-alkylacetamide, alkyl=butyl, phenyl, hexyl and octyl group) in the strong sulphuric acid solution. Among five amides studied, N-octylacetamide (OAA) has been selected as it yielded best sensitivity.