the energy minima of systems made of an alanine molecule, a lithium cation and a various number of watermolecules have been determined with the help of quantum mechanical computations at the b3lyp densityfunctional theory level of computation and the standard 6-311++g (d,p) basis set. several structures, close inenergy are found and the presence of one or two water molecules around the cation m...

A series of 5 para-substituted alpha-methylstyrene oxide derivatives have been synthesized and together with alpha-methylstyrene oxide as well as styrene oxide have been studied as to their mutagenicity with the TA100 and TA1535 strains of Salmonella typhimurium. A multiple regression analysis model has been developed which describes the mutagenicity of the alpha-methylstyrene oxides in TA100. ...

The energy minima of systems made of an alanine molecule, a lithium cation and a various number of watermolecules have been determined with the help of quantum mechanical computations at the B3LYP DensityFunctional Theory level of computation and the standard 6-311++G (d,p) basis set. Several structures, close inenergy are found and the presence of one or two water molecules around the cation m...

The conformations of the N-H and C=O bonds in the SO(2)-NH-CO-C group of the title compound (N4BPSTMAA), C(11)H(14)BrNO(3)S, are trans to each other, similar to what is observed in N-(4-chloro-phenyl-sulfon-yl)-2,2,2-trimethyl-acet-amide (N4CPSTMAA) and 2,2,2-trimethyl-N-(4-methyl-phenyl--sulfon-yl)acetamide (N4MPSTMAA). The bond para-meters in N4BPSTMAA are similar to those in N4CPSTMAA, N4MPS...

The title compound, C(12)H(12)N(2)O(2)S, was obtained by the reaction of 2-mercaptopyridine and benzyl-amine. The dihedral angle between the benzene and pyridine rings is 75.75 (9)°. In the crystal, mol-ecules are linked into chains along the c axis by N-H⋯O and N-H⋯N hydrogen bonds; the chains are cross-linked into a two-dimensional network parallel to the bc plane via C-H⋯O hydrogen bonds.

In this study, a triblock copolymer, poly(styrene-isobutylene-styrene), was sulfonated to eight different levels ranging from 0.36 to 2.04 mequiv./g (13 to 82 mol% of styrene; styrene is 19 mol% of the unsulfonated block copolymer). These sulfonated polymers were characterized with elemental analysis and infrared spectroscopy to confirm sulfonation and determine accurate sulfonation levels. Inf...

The synthesis and characterization of a new series of mesogen-jacketed liquid crystal polymers, poly{2,5-bis[(para-substituted phenyl)oxycarbonyl]styrene}s, based on 2-vinylterephthalic acid are reported. These polymers formed very stable liquid crystal phases above the glass transition temperatures. A brief comparison of the properties of the new polymers with those of some previously reported...

The two-component flavoenzyme styrene monooxygenase (SMO) is an efficient alternative to several chemical epoxidation catalysts on a preparative scale. A first homology model of the catalytic domain (StyA) of SMO was constructed (Protein Data Bank ID 2HD8) based on the structure of para-hydroxybenzoate hydroxylase. The StyA protein structure was optimized by restrained molecular dynamics to rep...