Concerted or stepwise mechanism? New insight into the water-mediated neutral hydrolysis of carbonyl sulfide.

The water-mediated neutral hydrolysis mechanism of carbonyl sulfide (OCS) has been re-examined using the hybrid supramolecule/continuum models with n = 2-8 explicit water cluster at the level of MP2(fc)(CPCM)/6-311++G(d,p)//MP2(fc)(CPCM)/6-31+G(d). Present calculations indicate that the potential energy surface in water solution is different from the one in the gas-phase, and only stepwise mechanism is observed in aqueous solution, i.e.

1,3,3-Trimethyl-5-nitro-1-phenyl-indane.

In the title compound, C(18)H(19)NO(2), the five-membered ring of the indane fragment adopts an envelope conformation with the unsubstituted carbon atom at the flap displaced by 0.412 (3) Å from the plane formed by the other four atoms. The nitro group forms a dihedral angle of 5.

Bis[4-(3-amino-phen-oxy)phen-yl] ketone.

In the mol-ecule of the title compound, C(25)H(20)N(2)O(3), the dihedral angles formed by adjacent benzene rings are 66.75 (8), 48.37 (8) and 71.

Tetra-methyl 4,4'-carbonyl-bis(benzene-1,2-dicarboxyl-ate).

In the mol-ecule of the title compound, C(21)H(18)O(9), the two aromatic rings are aligned at an angle of 49.7 (1)°.

2,2'-Dimethyl-4,4'-(sulfonyldi-p-phenyl-ene)dibut-3-yn-2-ol dihydrate.

The asymmetric unit of the title compound, C(22)H(22)O(4)S·2H(2)O, contains one quarter of the organic mol-ecule and one half water mol-ecule, the site symmetries of the S atom and the water O atom being mm2 and m, respectively. The dihedral angle between the benzene rings is 76.27 (11)°.

2,6,7-Trioxa-1-phosphabicyclo-[2.2.2]octan-4-ylmethanol 1-sulfide.

The title compound, C(5)H(9)O(4)PS, was synthesized by the reaction of penta-erythritol with thio-phosphoryl chloride. In the crystal structure, the three six-membered rings all adopt boat conformations. Mol-ecules form chains along the c axis via inter-molecular O-H⋯O hydrogen bonds.

5-(2-Phenyl-ethyn-yl)isobenzofuran-1,3-dione.

The title compound, C(16)H(8)O(3), was synthesized by the Pd-coupling reaction of phenyl-acetyl-ene with 4-bromo-phthalic anhydride. The phenyl and isobenzofurane rings are nearly coplanar, forming a dihedral angle of 6.70 (10)°.

1,1,3-Trimethyl-3-(4-nitro-phen-yl)indane.

In the title compound, C(18)H(19)NO(2), the five-membered ring of the indane fragment adopts an envelope conformation, with the unsubstituted C atom, acting as the flap atom, deviating by 0.412 (3) Å from the plane through the remaining four atoms. The dihedral angle between the nitro-phenyl ring and the indane benzene ring is 72.

1,1,3-Trimethyl-3-phenyl-indane.

In the title compound, C(18)H(20), the five-membered ring of the indane fragment adopts an envelope conformation, with the flap atom deviating by 0.399 (3) Å from the plane of the remaining four atoms. The dihedral angle between the phenyl ring and the indane benzene ring is 79.

1,1'-Biphenyl-2,3,3',4'-tetra-carboxylic acid monohydrate.

In the organic molecule of the title compound, C(16)H(10)O(8)·H(2)O, the dihedral angle between the two benzene rings is 42.30 (11)°. Extensive O-H⋯O hydrogen bonding helps to stabilize the crystal structure.

Tetra-methyl biphenyl-2,3,3',4'-tetra-carboxyl-ate.

The asymmetric unit of the title compound, C(20)H(18)O(8), contains two mol-ecules with small geometric differences. The dihedral angles between the benzene rings are 62.94 (12) and 59.

[Feasibility of treatment of micro-pollutant water polluted by nitrobenzene with IBAC-process].

The performance and feasibility of immobilization biological activated carbon (IBAC) were investigated to treat micro-pollutant water containing nitrobenzene. IBAC has been developed on the granular activated carbon by immobilization of selected and acclimated species of engineering bacteria to treat the micro-pollutant water containing nitrobenzene. The IBAC removal efficiencies for nitrobenzene, permanganate index, turbidity, UV, ammonia and nitrite were compared with granular activated carbon (GAC) process.