[3,3]-Sigmatropic shifts and retro-ene rearrangements in cyanates, isocyanates, thiocyanates, and isothiocyanates of the form RX-YCN and RX-NCY.

Retro-ene type [2π + 2π + 2σ] and [3,3]-sigmatropic shift reactions involving the substituent groups R in heteroatom-substituted cyanates and thiocyanates RX-YCN and the isomeric isocyanates and isothiocyanates of the type RX-NCY (X = CR(2), NR', O, or S; Y = O or S) have been investigated computationally at the B3LYP/6-311++G(d,p) level. Retro-ene reactions of alkyl derivatives of the title compounds afford alkenes, imines, carbonyl and thiocarbonyl compounds together with HNCO (HNCS) or HOCN (HSCN). [3,3]-Sigmatropic shifts (hetero-Cope rearrangements) of the corresponding allyl, propargyl, benzyl, and aryl derivatives causes allylic rearrangements, propargyl-allenyl rearrangement, conversion of benzyl cyanates to o-isocyanatotoluenes, and conversion of N-cyanatoarylamines to o-isocyanatoanilines, etc.

Mild and highly flexible enzyme-catalyzed modification of poly(ethersulfone) membranes.

Poly(ethersulfone) (PES) membranes are widely used in industry for separation and purification purposes. However, the drawback of this type of membranes is fouling by proteins. For that reason, modification of PES membranes has been studied to enhance their protein repellence.

Complexation of phenol and thiophenol by amine N-oxides: isothermal titration calorimetry and ab initio calculations.

To develop a new solvent-impregnated resin (SIR) system for removal of phenols from water, the complex formation of dimethyldodecylamine N-oxide (DMDAO), trioctylamine N-oxide (TOAO), and tris(2-ethylhexyl)amine N-oxide (TEHAO) with phenol (PhOH) and thiophenol (PhSH) is studied. To this end we use isothermal titration calorimetry (ITC) and quantum chemical modeling (on B3LYP/6-311G(d,p)-optimized geometries: B3LYP/6-311+G(d,p), B3LYP/6-311++G(2d,2p), MP2/6-311+G(d,p), and spin component scaled (SCS) MP2/6-311+G(d,p); M06-2X/6-311+G(d,p)//M06-2X/6-311G(d,p), MP2 with an extrapolation to the complete basis set limit (MP2/CBS), as well as CBS-Q). The complexes are analyzed in terms of structural (e.

In-silico drug screening method based on the protein-compound affinity matrix using the factor selection technique.

We have developed a new in-silico drug screening method, a modified version of a docking score index (DSI) method, based on a protein-compound docking affinity matrix. By using this method, the docking scores are converted to the docking score indexes by the principal component analysis (PCA) method and each compound is projected into a PCA space. In this study, we propose a method to select a set of suitable principal component axes and evaluate the database enrichment for 12 target proteins.

The tetrafluoro analogue of DMABN: anomalous fluorescence and mechanistic considerations.

Absorption and emission properties of DMABN-F4, the tetrafluoro analogue of DMABN, have been investigated and compared with the parent compound. Unlike in DMABN, this new compound exhibits only a highly solvatochromic and strongly red-shifted charge transfer (CT) fluorescence and is characterized by the absence of an LE band even in nonpolar solvents. This evidences the faster formation of CT in the excited state as compared to DMABN.

TICT formation in para- and meta-derivatives of N-phenylpyrrole.

The photophysical properties of m- and p-cyano N-phenylpyrrole (m- and p-PBN) are compared. Both compounds show highly red-shifted and strongly forbidden emission in polar solvents, assigned to a charge transfer state. The forbidden nature is indicative of very weak coupling between the two pi-systems, and a twisted emissive structure is suggested (TICT state).