Crystal structure, Hirshfeld surface analysis and computational study of 2-chloro-N-[4-(methyl-sulfan-yl)phen-yl]acetamide.

In the title compound, C9H10ClNOS, the amide functional group -C(=O)NH- adopts a trans conformation with the four atoms nearly coplanar. This conformation promotes the formation of a C(4) hydrogen-bonded chain propagating along the [010] direction. The central part of the mol-ecule, including the six-membered ring, the S and N atoms, is fairly planar (r.m.s. deviation of 0.014). The terminal methyl group and the C(=O)CH2 group are slightly deviating out-of-plane while the terminal Cl atom is almost in-plane. Hirshfeld surface analysis of the title compound suggests that the most significant contacts in the crystal are H⋯H, H⋯Cl/Cl⋯H, H⋯C/C⋯H, H⋯O/O⋯H and H⋯S/S⋯H. π-π inter-actions between inversion-related mol-ecules also contribute to the crystal packing. DFT calculations have been performed to optimize the structure of the title compound using the CAM-B3LYP functional and the 6-311 G(d,p) basis set. The theoretical absorption spectrum of the title compound was calculated using the TD-DFT method. The analysis of frontier orbitals revealed that the π-π* electronic transition was the major contributor to the absorption peak in the electronic spectrum.

A Simple Near-Infrared Fluorescent Probe for the Detection of Peroxynitrite.

Herein, we report the evaluation and synthesis of a reaction based fluorescent probe DCM-Bpin for the detection of Peroxynitrite (ONOO-). DCM-Bpin exhibits selective fluorescence off-on response for ONOO- over other reactive oxygen species, including H2O2. Moreover, DCM-Bpin is biocompatible and has been used to visualize exogenous ONOO- in HeLa cells.

5-Methyl-1,3-phenyl-ene bis-[5-(di-methyl-amino)-naphthalene-1-sulfonate]: crystal structure and DFT calculations.

The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away from the plane of methyl-phenyl bridging unit in opposite directions. The three-dimensional arrangement in the crystal is mainly stabilized by weak hydrogen bonds between the sulfonyl oxygen atoms and the hydrogen atoms from the N-methyl groups. Stacking of the dansyl group is not observed. From the DFT calculations, the HOMO-LUMO energy gap was found to be 2.99 eV and indicates n→π* and π→π* transitions within the mol-ecule.

Dye Displacement Assay for Saccharides using Benzoxaborole Hydrogels.

Dye displacement assays are a simple but effective method to determine the concentration of target analytes. Previously, we have shown that phenylboronic acid pinacol ester hydrogels (borogels) can be used to develop a boronic acid-Alizarin red S dye displacement assay for the determination of fructose (orange to red). In this work, benzoxaborole hydrogels (BOBgels) were developed, and these BOBgels demonstrated an enhanced apparent binding affinity towards monosaccharides, in particular towards glucose.

The crystal structure of 2-[5-(di-methyl-amino)-naphthalene-1-sulfonamido]-phenyl 5-(di-methyl-amino)-naphthalene-1-sulfonate.

The complete mol-ecule of the title compound, C30H29N3O5S2, is generated by a crystallographic twofold axis: the O atom and NH group attached to the central benzene ring are statistically disordered. The dihedral angle between the naphthalene ring system and the central benzene ring is 52.99 (6)°, while the pendant naphthalene ring systems subtend a dihedral angle of 68.17 (4)°. An intra-molecular C-H⋯O hydrogen bond closes an S(6) ring. In the crystal, the mol-ecules are linked by weak C-H⋯O hydrogen bonds.

2-Meth-oxy-1-(2-meth-oxy-4-nitro-naphthalen-1-yl)-6-nitro-naphthalene.

In the title compound, C22H16N2O6, the naphthalene ring systems form a dihedral angle of 65.2 (1)°. Two O atoms of one of the nitro groups are disordered over two sets of sites with occupancy factors of 0.586 (15) and 0.414 (15). Weak C-H⋯O inter-molecular inter-actions are present, forming a ladder like structure along the a axis.

Multiply reconfigurable 'plug and play' molecular logic via self-assembly.

A substantial set of ion-driven molecular logic gates are implemented in turn by arranging the association between easily available lumophores and receptors in detergent micelles.